ChemFOnt: Showing chemical card for 6-(3,5-dihydroxy-2-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000128430)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:56:50 UTC

Chemfont ID

CFc000128430

Molecule Identification

Common Name

6-(3,5-dihydroxy-2-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-(3,5-dihydroxy-2-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position. Based on a literature review very few articles have been published on 6-(3,5-dihydroxy-2-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-(3,5-Dihydroxy-2-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₁H₃₂O₁₃

Average Molecular Weight

612.584

Monoisotopic Molecular Weight

612.18429109

IUPAC Name

6-(3,5-dihydroxy-2-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-(3,5-dihydroxy-2-{5-hydroxy-8,8-dimethyl-4-oxopyrano[3,2-g]chromen-3-yl}-4-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)C(=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1O)C1=COC2=C(C(O)=C3C=CC(C)(C)OC3=C2)C1=O

InChI Identifier

InChI=1S/C31H32O13/c1-12(2)5-6-13-16(32)9-19(42-30-27(38)25(36)26(37)28(43-30)29(39)40)20(22(13)33)15-11-41-18-10-17-14(7-8-31(3,4)44-17)23(34)21(18)24(15)35/h5,7-11,25-28,30,32-34,36-38H,6H2,1-4H3,(H,39,40)

InChI Key

QHLNKHMKGCHUGD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

6-prenylated isoflavanones

Alternative Parents

Substituents

6-prenylated isoflavanone
Hydroxyisoflavonoid
Isoflavone
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Pyranochromene
Glucuronic acid or derivatives
Hexose monosaccharide
2,2-dimethyl-1-benzopyran
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
Resorcinol
Alkyl aryl ether
Beta-hydroxy acid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyran
Benzenoid
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Monocarboxylic acid or derivatives
Polyol
Carboxylic acid
Acetal
Ether
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0148021)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	3.16	ALOGPS
logP	3.45	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.74	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	154.31 m³·mol⁻¹	ChemAxon
Polarizability	62.36 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0148021

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 6-(3,5-dihydroxy-2-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000128430)

MOL for CFc000128430 (6-(3,5-dihydroxy-2-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000128430 (6-(3,5-dihydroxy-2-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000128430 (6-(3,5-dihydroxy-2-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000128430 (6-(3,5-dihydroxy-2-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000128430 (6-(3,5-dihydroxy-2-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000128430 (6-(3,5-dihydroxy-2-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000128430 (6-(3,5-dihydroxy-2-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000128430 (6-(3,5-dihydroxy-2-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000128430 (6-(3,5-dihydroxy-2-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000128430 (6-(3,5-dihydroxy-2-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)