ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({7-hydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)oxane-2-carboxylic acid (CFc000117005)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:39:23 UTC

Chemfont ID

CFc000117005

Molecule Identification

Common Name

3,4,5-trihydroxy-6-({7-hydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-({7-hydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl)-5h-benzo[7]annulen-1-yl]-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2h-1-benzopyran-5-yl}oxy)oxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl)-5h-benzo[7]annulen-1-yl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate. It is generated by enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({7-hydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)oxane-2-carboxylate	Generator

Chemical Formula

C₄₂H₃₆O₂₂

Average Molecular Weight

892.728

Monoisotopic Molecular Weight

892.169822799

IUPAC Name

Traditional Name

3,4,5-trihydroxy-6-({7-hydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)benzo[7]annulen-1-yl]-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1CC2=C(O)C=C(O)C=C2OC1C1=CC2=C(C(O)=C(O)C=C2C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC2OC(C(O)C(O)C2O)C(O)=O)=CC(O)=C3)C(=O)C(O)=C1

InChI Identifier

InChI=1S/C42H36O22/c43-14-5-20(45)18-10-25(50)37(60-26(18)6-14)12-1-16-17(9-24(49)33(53)30(16)32(52)23(48)2-12)38-29(62-41(59)13-3-21(46)31(51)22(47)4-13)11-19-27(61-38)7-15(44)8-28(19)63-42-36(56)34(54)35(55)39(64-42)40(57)58/h1-9,25,29,34-39,42-47,49-51,53-56H,10-11H2,(H,48,52)(H,57,58)

InChI Key

BKHXRSPZNLPNFQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechin gallates

Alternative Parents

Substituents

Catechin gallate
Flavonoid-5-o-glucuronide
Flavonoid o-glycoside
Flavonoid-5-o-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
7-hydroxyflavonoid
4'-hydroxyflavonoid
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
Glycosyl compound
O-glycosyl compound
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Pyrogallol derivative
Tropolone
Benzoic acid or derivatives
Benzenetriol
Benzoyl
Tropone
Beta-hydroxy acid
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Oxane
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Pyran
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Ether
Oxacycle
Organoheterocyclic compound
Acetal
Polyol
Carboxylic acid derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0136596)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.58 g/L	ALOGPS
logP	2.74	ALOGPS
logP	2.47	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.9	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	380.58 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	212.04 m³·mol⁻¹	ChemAxon
Polarizability	83.44 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0136596

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4,5-trihydroxy-6-({7-hydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)oxane-2-carboxylic acid (CFc000117005)

MOL for CFc000117005 (3,4,5-trihydroxy-6-({7-hydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)oxane-2-carboxylic acid)

3D MOL for CFc000117005 (3,4,5-trihydroxy-6-({7-hydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)oxane-2-carboxylic acid)

3D SDF for CFc000117005 (3,4,5-trihydroxy-6-({7-hydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)oxane-2-carboxylic acid)

3D-SDF for CFc000117005 (3,4,5-trihydroxy-6-({7-hydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)oxane-2-carboxylic acid)

PDB for CFc000117005 (3,4,5-trihydroxy-6-({7-hydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)oxane-2-carboxylic acid)

3D PDB for CFc000117005 (3,4,5-trihydroxy-6-({7-hydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)oxane-2-carboxylic acid)

SMILES for CFc000117005 (3,4,5-trihydroxy-6-({7-hydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)oxane-2-carboxylic acid)

INCHI for CFc000117005 (3,4,5-trihydroxy-6-({7-hydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)oxane-2-carboxylic acid)

Structure for CFc000117005 (3,4,5-trihydroxy-6-({7-hydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)oxane-2-carboxylic acid)

3D Structure for CFc000117005 (3,4,5-trihydroxy-6-({7-hydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)oxane-2-carboxylic acid)