ChemFOnt: Showing chemical card for 6-{4,5-dihydroxy-2-[5-hydroxy-8,8-dimethyl-3,10-bis(3-methylbut-2-en-1-yl)-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000129979)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:59:13 UTC

Chemfont ID

CFc000129979

Molecule Identification

Common Name

6-{4,5-dihydroxy-2-[5-hydroxy-8,8-dimethyl-3,10-bis(3-methylbut-2-en-1-yl)-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{4,5-dihydroxy-2-[5-hydroxy-8,8-dimethyl-3,10-bis(3-methylbut-2-en-1-yl)-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position. Based on a literature review very few articles have been published on 6-{4,5-dihydroxy-2-[5-hydroxy-8,8-dimethyl-3,10-bis(3-methylbut-2-en-1-yl)-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{4,5-dihydroxy-2-[5-hydroxy-8,8-dimethyl-3,10-bis(3-methylbut-2-en-1-yl)-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₆H₄₀O₁₃

Average Molecular Weight

680.703

Monoisotopic Molecular Weight

680.246891348

IUPAC Name

6-{4,5-dihydroxy-2-[5-hydroxy-8,8-dimethyl-3,10-bis(3-methylbut-2-en-1-yl)-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{4,5-dihydroxy-2-[5-hydroxy-8,8-dimethyl-3,10-bis(3-methylbut-2-en-1-yl)-4-oxopyrano[3,2-g]chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(OC2=C(C(O)=C3C=CC(C)(C)OC3=C2CC=C(C)C)C1=O)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(O)C(O)=C1

InChI Identifier

InChI=1S/C36H40O13/c1-15(2)7-9-17-25(39)24-26(40)18-11-12-36(5,6)49-31(18)19(10-8-16(3)4)32(24)47-30(17)20-13-21(37)22(38)14-23(20)46-35-29(43)27(41)28(42)33(48-35)34(44)45/h7-8,11-14,27-29,33,35,37-38,40-43H,9-10H2,1-6H3,(H,44,45)

InChI Key

ACBNVIQJEQMALF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

8-prenylated flavones

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149570)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.057 g/L	ALOGPS
logP	4.1	ALOGPS
logP	4.7	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.73	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	8	ChemAxon
Refractivity	179.1 m³·mol⁻¹	ChemAxon
Polarizability	70.63 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0149570

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-{4,5-dihydroxy-2-[5-hydroxy-8,8-dimethyl-3,10-bis(3-methylbut-2-en-1-yl)-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000129979)

MOL for CFc000129979 (6-{4,5-dihydroxy-2-[5-hydroxy-8,8-dimethyl-3,10-bis(3-methylbut-2-en-1-yl)-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000129979 (6-{4,5-dihydroxy-2-[5-hydroxy-8,8-dimethyl-3,10-bis(3-methylbut-2-en-1-yl)-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000129979 (6-{4,5-dihydroxy-2-[5-hydroxy-8,8-dimethyl-3,10-bis(3-methylbut-2-en-1-yl)-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000129979 (6-{4,5-dihydroxy-2-[5-hydroxy-8,8-dimethyl-3,10-bis(3-methylbut-2-en-1-yl)-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000129979 (6-{4,5-dihydroxy-2-[5-hydroxy-8,8-dimethyl-3,10-bis(3-methylbut-2-en-1-yl)-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000129979 (6-{4,5-dihydroxy-2-[5-hydroxy-8,8-dimethyl-3,10-bis(3-methylbut-2-en-1-yl)-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000129979 (6-{4,5-dihydroxy-2-[5-hydroxy-8,8-dimethyl-3,10-bis(3-methylbut-2-en-1-yl)-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000129979 (6-{4,5-dihydroxy-2-[5-hydroxy-8,8-dimethyl-3,10-bis(3-methylbut-2-en-1-yl)-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000129979 (6-{4,5-dihydroxy-2-[5-hydroxy-8,8-dimethyl-3,10-bis(3-methylbut-2-en-1-yl)-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000129979 (6-{4,5-dihydroxy-2-[5-hydroxy-8,8-dimethyl-3,10-bis(3-methylbut-2-en-1-yl)-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)