ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{3-hydroxy-2-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-4-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid (CFc000120791)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:45:07 UTC

Chemfont ID

CFc000120791

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{3-hydroxy-2-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-4-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{3-hydroxy-2-[(2e)-4-hydroxy-3-methylbut-2-en-1-yl]-4-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2h-chromen-3-yl]phenoxy}oxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-{2,4-dihydroxy-3-[(2e)-4-hydroxy-3-methylbut-2-en-1-yl]phenyl}-7-hydroxy-8-(3-methylbut-2-en-1-yl)-2h-chromen-2-one. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) 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-{3-hydroxy-2-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-4-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylate	Generator

Chemical Formula

C₃₁H₃₄O₁₂

Average Molecular Weight

598.601

Monoisotopic Molecular Weight

598.205026535

IUPAC Name

3,4,5-trihydroxy-6-{3-hydroxy-2-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-4-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{3-hydroxy-2-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-4-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxochromen-3-yl]phenoxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1O)C1=CC2=C(OC1=O)C(CC=C(C)C)=C(O)C=C2)=C(\C)CO

InChI Identifier

InChI=1S/C31H34O12/c1-14(2)4-7-18-21(33)10-6-16-12-20(30(40)42-27(16)18)17-9-11-22(19(23(17)34)8-5-15(3)13-32)41-31-26(37)24(35)25(36)28(43-31)29(38)39/h4-6,9-12,24-26,28,31-37H,7-8,13H2,1-3H3,(H,38,39)/b15-5+

InChI Key

RINNEISUPVKSST-PJQLUOCWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-4p-o-glycoside
Isoflav-3-enone skeleton
Hydroxyisoflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
7-hydroxycoumarin
Hydroxycoumarin
Coumarin
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Pyranone
Phenol
Monosaccharide
Monocyclic benzene moiety
Pyran
Hydroxy acid
Benzenoid
Oxane
Heteroaromatic compound
Lactone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Organoheterocyclic compound
Acetal
Polyol
Primary alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0140382)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	2.9	ALOGPS
logP	2.77	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	154.22 m³·mol⁻¹	ChemAxon
Polarizability	62.38 Å³	ChemAxon
Number of Rings	4	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

HMDB0140382

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-{3-hydroxy-2-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-4-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid (CFc000120791)

MOL for CFc000120791 (3,4,5-trihydroxy-6-{3-hydroxy-2-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-4-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid)

3D MOL for CFc000120791 (3,4,5-trihydroxy-6-{3-hydroxy-2-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-4-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid)

3D SDF for CFc000120791 (3,4,5-trihydroxy-6-{3-hydroxy-2-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-4-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid)

3D-SDF for CFc000120791 (3,4,5-trihydroxy-6-{3-hydroxy-2-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-4-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid)

PDB for CFc000120791 (3,4,5-trihydroxy-6-{3-hydroxy-2-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-4-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid)

3D PDB for CFc000120791 (3,4,5-trihydroxy-6-{3-hydroxy-2-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-4-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid)

SMILES for CFc000120791 (3,4,5-trihydroxy-6-{3-hydroxy-2-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-4-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid)

INCHI for CFc000120791 (3,4,5-trihydroxy-6-{3-hydroxy-2-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-4-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid)

Structure for CFc000120791 (3,4,5-trihydroxy-6-{3-hydroxy-2-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-4-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid)

3D Structure for CFc000120791 (3,4,5-trihydroxy-6-{3-hydroxy-2-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-4-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid)