ChemFOnt: Showing chemical card for 6-{[3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000110191)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:29:19 UTC

Chemfont ID

CFc000110191

Molecule Identification

Common Name

6-{[3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{[3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-4h-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-2-(2,4,5-trihydroxyphenyl)-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
6-{[3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₆H₄₂O₁₃

Average Molecular Weight

682.719

Monoisotopic Molecular Weight

682.262541412

IUPAC Name

6-{[3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

None

SMILES

CC(C)=CCCC(C)=CCC1=C(OC2=C(C1=O)C(OC1OC(C(O)C(O)C1O)C(O)=O)=C(CC=C(C)C)C(O)=C2)C1=CC(O)=C(O)C=C1O

InChI Identifier

InChI=1S/C36H42O13/c1-16(2)7-6-8-18(5)10-12-20-28(41)27-26(47-32(20)21-13-24(39)25(40)14-22(21)37)15-23(38)19(11-9-17(3)4)33(27)48-36-31(44)29(42)30(43)34(49-36)35(45)46/h7,9-10,13-15,29-31,34,36-40,42-44H,6,8,11-12H2,1-5H3,(H,45,46)

InChI Key

BTUKQYDNMKIAGE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glucuronides

Alternative Parents

Substituents

Flavonoid-5-o-glucuronide
6-prenylated flavone
3-prenylated flavone
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Chromone
Glycosyl compound
Monoterpenoid
Aromatic monoterpenoid
Benzopyran
Bicyclic monoterpenoid
1-benzopyran
Hydroxyquinol derivative
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Hydroxy acid
Monosaccharide
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Polyol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Organic oxygen compound
Organooxygen compound
Organic oxide
Carbonyl group
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0129782)

Plant

Plant (HMDB: HMDB0129782)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.064 g/L	ALOGPS
logP	4.05	ALOGPS
logP	4.5	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.83	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	223.67 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	180.49 m³·mol⁻¹	ChemAxon
Polarizability	70.59 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

HMDB0129782

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB088633

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 6-{[3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000110191)

MOL for CFc000110191 (6-{[3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000110191 (6-{[3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000110191 (6-{[3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000110191 (6-{[3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000110191 (6-{[3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000110191 (6-{[3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000110191 (6-{[3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000110191 (6-{[3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000110191 (6-{[3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000110191 (6-{[3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)