MiMeDB: Showing metabocard for Tetraorcinol A (MMDBc0010034)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 02:21:13 UTC

Update Date

2022-08-31 06:31:07 UTC

Metabolite ID

MMDBc0010034

Metabolite Identification

Common Name

Tetraorcinol A

Description

Tetraorcinol A belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review very few articles have been published on Tetraorcinol A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152104212D          

 33 36  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0  0  0  0
 17  5  2  0  0  0  0
 17  7  1  0  0  0  0
 18  2  1  0  0  0  0
 18  6  2  0  0  0  0
 18  8  1  0  0  0  0
 19  3  1  0  0  0  0
 19  9  2  0  0  0  0
 19 11  1  0  0  0  0
 20  4  1  0  0  0  0
 20 10  2  0  0  0  0
 20 12  1  0  0  0  0
 21  5  1  0  0  0  0
 21 13  2  0  0  0  0
 22  6  1  0  0  0  0
 22 14  2  0  0  0  0
 23  7  2  0  0  0  0
 23 13  1  0  0  0  0
 24  8  2  0  0  0  0
 24 14  1  0  0  0  0
 25  9  1  0  0  0  0
 25 15  2  0  0  0  0
 26 10  1  0  0  0  0
 26 16  2  0  0  0  0
 27 11  2  0  0  0  0
 27 15  1  0  0  0  0
 28 12  2  0  0  0  0
 28 16  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 31 25  1  0  0  0  0
 32 24  1  0  0  0  0
 32 26  1  0  0  0  0
 33 27  1  0  0  0  0
 33 28  1  0  0  0  0
M  END


  Mrv1652305152104212D          

 33 36  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0  0  0  0
 17  5  2  0  0  0  0
 17  7  1  0  0  0  0
 18  2  1  0  0  0  0
 18  6  2  0  0  0  0
 18  8  1  0  0  0  0
 19  3  1  0  0  0  0
 19  9  2  0  0  0  0
 19 11  1  0  0  0  0
 20  4  1  0  0  0  0
 20 10  2  0  0  0  0
 20 12  1  0  0  0  0
 21  5  1  0  0  0  0
 21 13  2  0  0  0  0
 22  6  1  0  0  0  0
 22 14  2  0  0  0  0
 23  7  2  0  0  0  0
 23 13  1  0  0  0  0
 24  8  2  0  0  0  0
 24 14  1  0  0  0  0
 25  9  1  0  0  0  0
 25 15  2  0  0  0  0
 26 10  1  0  0  0  0
 26 16  2  0  0  0  0
 27 11  2  0  0  0  0
 27 15  1  0  0  0  0
 28 12  2  0  0  0  0
 28 16  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 31 25  1  0  0  0  0
 32 24  1  0  0  0  0
 32 26  1  0  0  0  0
 33 27  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010034

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CC(O)=CC(OC2=CC(OC3=CC(C)=CC(OC4=CC(C)=CC(O)=C4)=C3)=CC(C)=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H26O5/c1-17-5-21(29)13-23(7-17)31-25-9-19(3)11-27(15-25)33-28-12-20(4)10-26(16-28)32-24-8-18(2)6-22(30)14-24/h5-16,29-30H,1-4H3

> <INCHI_KEY>
GCRXOPLXXKJFAD-UHFFFAOYSA-N

> <FORMULA>
C28H26O5

> <MOLECULAR_WEIGHT>
442.511

> <EXACT_MASS>
442.178023937

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
47.63985753298856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{3-[3-(3-hydroxy-5-methylphenoxy)-5-methylphenoxy]-5-methylphenoxy}-5-methylphenol

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
7.920662279

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.523385238184705

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.921325246856897

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2281858924439155

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
128.90699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3-[3-(3-hydroxy-5-methylphenoxy)-5-methylphenoxy]-5-methylphenoxy}-5-methylphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   17   21                                                       
CONECT    6   18   22                                                       
CONECT    7   17   23                                                       
CONECT    8   18   24                                                       
CONECT    9   19   25                                                       
CONECT   10   20   26                                                       
CONECT   11   19   27                                                       
CONECT   12   20   28                                                       
CONECT   13   21   23                                                       
CONECT   14   22   24                                                       
CONECT   15   25   27                                                       
CONECT   16   26   28                                                       
CONECT   17    1    5    7                                                  
CONECT   18    2    6    8                                                  
CONECT   19    3    9   11                                                  
CONECT   20    4   10   12                                                  
CONECT   21    5   13   29                                                  
CONECT   22    6   14   30                                                  
CONECT   23    7   13   31                                                  
CONECT   24    8   14   32                                                  
CONECT   25    9   15   31                                                  
CONECT   26   10   16   32                                                  
CONECT   27   11   15   33                                                  
CONECT   28   12   16   33                                                  
CONECT   29   21                                                            
CONECT   30   22                                                            
CONECT   31   23   25                                                       
CONECT   32   24   26                                                       
CONECT   33   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

Synonyms

Not Available

Molecular Formula

C₂₈H₂₆O₅

Average Mass

442.511

Monoisotopic Mass

442.178023937

IUPAC Name

3-{3-[3-(3-hydroxy-5-methylphenoxy)-5-methylphenoxy]-5-methylphenoxy}-5-methylphenol

Traditional Name

3-{3-[3-(3-hydroxy-5-methylphenoxy)-5-methylphenoxy]-5-methylphenoxy}-5-methylphenol

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=CC(OC2=CC(OC3=CC(C)=CC(OC4=CC(C)=CC(O)=C4)=C3)=CC(C)=C2)=C1

InChI Identifier

InChI=1S/C28H26O5/c1-17-5-21(29)13-23(7-17)31-25-9-19(3)11-27(15-25)33-28-12-20(4)10-26(16-28)32-24-8-18(2)6-22(30)14-24/h5-16,29-30H,1-4H3

InChI Key

GCRXOPLXXKJFAD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Phenoxy compound
Phenol ether
M-cresol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00049 g/L	ALOGPS
logP	6.61	ALOGPS
logP	7.92	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	8.92	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	128.91 m³·mol⁻¹	ChemAxon
Polarizability	47.64 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29214488

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53494874

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Tetraorcinol A (MMDBc0010034)

MOL for #<Metabolite:0x00005645ca2a9688>

3D MOL for #<Metabolite:0x00005645ca2a9688>

3D SDF for #<Metabolite:0x00005645ca2a9688>

3D-SDF for #<Metabolite:0x00005645ca2a9688>

PDB for #<Metabolite:0x00005645ca2a9688>

3D PDB for #<Metabolite:0x00005645ca2a9688>

SMILES for #<Metabolite:0x00005645ca2a9688>

INCHI for #<Metabolite:0x00005645ca2a9688>

Structure for #<Metabolite:0x00005645ca2a9688>

3D Structure for #<Metabolite:0x00005645ca2a9688>