ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{5-hydroxy-2-[5-hydroxy-7-methoxy-6-(3-methylbut-1-en-1-yl)-3-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-2-yl]phenoxy}oxane-2-carboxylic acid (CFc000113058)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:33:32 UTC

Chemfont ID

CFc000113058

Molecule Identification

Common Name

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

Definition

3,4,5-trihydroxy-6-{5-hydroxy-2-[5-hydroxy-7-methoxy-6-(3-methylbut-1-en-1-yl)-3-(3-methylbut-2-en-1-yl)-4-oxo-4h-chromen-2-yl]phenoxy}oxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-1-en-1-yl)-3-(3-methylbut-2-en-1-yl)-4h-chromen-4-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-{5-hydroxy-2-[5-hydroxy-7-methoxy-6-(3-methylbut-1-en-1-yl)-3-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-2-yl]phenoxy}oxane-2-carboxylate	Generator

Chemical Formula

C₃₂H₃₆O₁₂

Average Molecular Weight

612.628

Monoisotopic Molecular Weight

612.220676599

IUPAC Name

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

Traditional Name

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

CAS Registry Number

None

SMILES

COC1=CC2=C(C(O)=C1C=CC(C)C)C(=O)C(CC=C(C)C)=C(O2)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(O)C=C1

InChI Identifier

InChI=1S/C32H36O12/c1-14(2)6-9-17-20(41-5)13-22-23(24(17)34)25(35)19(10-7-15(3)4)29(42-22)18-11-8-16(33)12-21(18)43-32-28(38)26(36)27(37)30(44-32)31(39)40/h6-9,11-14,26-28,30,32-34,36-38H,10H2,1-5H3,(H,39,40)

InChI Key

JTVDIRGYCQTXPP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

3-prenylated flavones

Alternative Parents

Substituents

3-prenylated flavone
7-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Anisole
Styrene
Phenoxy compound
Phenol ether
Alkyl aryl ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Beta-hydroxy acid
Monocyclic benzene moiety
Benzenoid
Pyran
Hydroxy acid
Monosaccharide
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Monocarboxylic acid or derivatives
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Carboxylic acid
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0132649)

Plant

Plant (HMDB: HMDB0132649)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.068 g/L	ALOGPS
logP	3.71	ALOGPS
logP	4.07	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.9	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	159.46 m³·mol⁻¹	ChemAxon
Polarizability	64.31 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

HMDB0132649

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB089717

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-{5-hydroxy-2-[5-hydroxy-7-methoxy-6-(3-methylbut-1-en-1-yl)-3-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-2-yl]phenoxy}oxane-2-carboxylic acid (CFc000113058)

MOL for CFc000113058 (3,4,5-trihydroxy-6-{5-hydroxy-2-[5-hydroxy-7-methoxy-6-(3-methylbut-1-en-1-yl)-3-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-2-yl]phenoxy}oxane-2-carboxylic acid)

3D MOL for CFc000113058 (3,4,5-trihydroxy-6-{5-hydroxy-2-[5-hydroxy-7-methoxy-6-(3-methylbut-1-en-1-yl)-3-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-2-yl]phenoxy}oxane-2-carboxylic acid)

3D SDF for CFc000113058 (3,4,5-trihydroxy-6-{5-hydroxy-2-[5-hydroxy-7-methoxy-6-(3-methylbut-1-en-1-yl)-3-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-2-yl]phenoxy}oxane-2-carboxylic acid)

3D-SDF for CFc000113058 (3,4,5-trihydroxy-6-{5-hydroxy-2-[5-hydroxy-7-methoxy-6-(3-methylbut-1-en-1-yl)-3-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-2-yl]phenoxy}oxane-2-carboxylic acid)

PDB for CFc000113058 (3,4,5-trihydroxy-6-{5-hydroxy-2-[5-hydroxy-7-methoxy-6-(3-methylbut-1-en-1-yl)-3-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-2-yl]phenoxy}oxane-2-carboxylic acid)

3D PDB for CFc000113058 (3,4,5-trihydroxy-6-{5-hydroxy-2-[5-hydroxy-7-methoxy-6-(3-methylbut-1-en-1-yl)-3-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-2-yl]phenoxy}oxane-2-carboxylic acid)

SMILES for CFc000113058 (3,4,5-trihydroxy-6-{5-hydroxy-2-[5-hydroxy-7-methoxy-6-(3-methylbut-1-en-1-yl)-3-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-2-yl]phenoxy}oxane-2-carboxylic acid)

INCHI for CFc000113058 (3,4,5-trihydroxy-6-{5-hydroxy-2-[5-hydroxy-7-methoxy-6-(3-methylbut-1-en-1-yl)-3-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-2-yl]phenoxy}oxane-2-carboxylic acid)

Structure for CFc000113058 (3,4,5-trihydroxy-6-{5-hydroxy-2-[5-hydroxy-7-methoxy-6-(3-methylbut-1-en-1-yl)-3-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-2-yl]phenoxy}oxane-2-carboxylic acid)

3D Structure for CFc000113058 (3,4,5-trihydroxy-6-{5-hydroxy-2-[5-hydroxy-7-methoxy-6-(3-methylbut-1-en-1-yl)-3-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-2-yl]phenoxy}oxane-2-carboxylic acid)