ChemFOnt: Showing chemical card for {3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid (CFc000110267)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:29:26 UTC

Chemfont ID

CFc000110267

Molecule Identification

Common Name

{3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid

Definition

{3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8,8-dimethyl-4-oxo-4h,8h-pyrano[3,2-g]chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic 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-hydroxy-8,8-dimethyl-2-(2,3,4-trihydroxyphenyl)-4h,8h-pyrano[3,2-g]chromen-4-one. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -3-O-sulfation-of-phenolic-compound reaction. This -3-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonate	Generator
{3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulphonate	Generator
{3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₃₀H₃₂O₁₀S

Average Molecular Weight

584.64

Monoisotopic Molecular Weight

584.171618404

IUPAC Name

{3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid

Traditional Name

{3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8,8-dimethyl-4-oxopyrano[3,2-g]chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid

CAS Registry Number

None

SMILES

CC(C)=CCCC(C)=CCC1=C(OC2=C(C(O)=C3C=CC(C)(C)OC3=C2)C1=O)C1=C(O)C(OS(O)(=O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C30H32O10S/c1-16(2)7-6-8-17(3)9-10-19-26(33)24-23(15-22-18(25(24)32)13-14-30(4,5)39-22)38-28(19)20-11-12-21(31)29(27(20)34)40-41(35,36)37/h7,9,11-15,31-32,34H,6,8,10H2,1-5H3,(H,35,36,37)

InChI Key

NNQGGFIMIKDLGM-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
Pyranoflavonoid
Hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Phenylsulfate
Arylsulfate
Aromatic monoterpenoid
Benzopyran
Monoterpenoid
1-benzopyran
Resorcinol
Phenoxy compound
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Pyran
Vinylogous acid
Organic sulfuric acid or derivatives
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0129858)

Plant

Plant (HMDB: HMDB0129858)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	3.64	ALOGPS
logP	7.4	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	156.64 m³·mol⁻¹	ChemAxon
Polarizability	60.86 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

HMDB0129858

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB088709

KNApSAcK ID

Not Available

Chemspider ID

74852685

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-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid (CFc000110267)

MOL for CFc000110267 ({3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

3D MOL for CFc000110267 ({3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

3D SDF for CFc000110267 ({3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

3D-SDF for CFc000110267 ({3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

PDB for CFc000110267 ({3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

3D PDB for CFc000110267 ({3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

SMILES for CFc000110267 ({3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

INCHI for CFc000110267 ({3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

Structure for CFc000110267 ({3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

3D Structure for CFc000110267 ({3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)