ChemFOnt: Showing chemical card for (3-{3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}phenyl)oxidanesulfonic acid (CFc000122788)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:48:09 UTC

Chemfont ID

CFc000122788

Molecule Identification

Common Name

(3-{3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}phenyl)oxidanesulfonic acid

Definition

(3-{3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}phenyl)oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(3,4-dihydroxyphenyl)-8-[2-hydroxy-3-(3-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2h-1-benzopyran-3,5,7-triol. 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-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}phenyl)oxidanesulfonate	Generator
(3-{3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}phenyl)oxidanesulphonate	Generator
(3-{3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}phenyl)oxidanesulphonic acid	Generator

Chemical Formula

C₃₀H₂₈O₁₄S

Average Molecular Weight

644.6

Monoisotopic Molecular Weight

644.119976756

IUPAC Name

(3-{3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}phenyl)oxidanesulfonic acid

Traditional Name

(3-{3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}phenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC(CC1=CC(OS(O)(=O)=O)=CC=C1)C(C1=C(O)C=C(O)C=C1O)C1=C(O)C=C(O)C2=C1OC(C(O)C2)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C30H28O14S/c31-15-9-22(36)26(23(37)10-15)27(21(35)7-13-2-1-3-16(6-13)44-45(40,41)42)28-24(38)12-19(33)17-11-25(39)29(43-30(17)28)14-4-5-18(32)20(34)8-14/h1-6,8-10,12,21,25,27,29,31-39H,7,11H2,(H,40,41,42)

InChI Key

JVMBQHAXHJOJMJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

Catechin
Linear 1,7-diphenylheptane skeleton
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Linear 1,3-diarylpropanoid
Cinnamylphenol
Phenylsulfate
Chromane
Benzopyran
Arylsulfate
1-benzopyran
Benzenetriol
Phloroglucinol derivative
Phenoxy compound
Catechol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Sulfate-ester
Sulfuric acid ester
Sulfuric acid monoester
Monocyclic benzene moiety
Benzenoid
Organic sulfuric acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0142379)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	1.76	ALOGPS
logP	3.2	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	254.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	157.09 m³·mol⁻¹	ChemAxon
Polarizability	60.92 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

HMDB0142379

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 (3-{3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}phenyl)oxidanesulfonic acid (CFc000122788)

MOL for CFc000122788 ((3-{3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}phenyl)oxidanesulfonic acid)

3D MOL for CFc000122788 ((3-{3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}phenyl)oxidanesulfonic acid)

3D SDF for CFc000122788 ((3-{3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}phenyl)oxidanesulfonic acid)

3D-SDF for CFc000122788 ((3-{3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}phenyl)oxidanesulfonic acid)

PDB for CFc000122788 ((3-{3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}phenyl)oxidanesulfonic acid)

3D PDB for CFc000122788 ((3-{3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}phenyl)oxidanesulfonic acid)

SMILES for CFc000122788 ((3-{3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}phenyl)oxidanesulfonic acid)

INCHI for CFc000122788 ((3-{3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}phenyl)oxidanesulfonic acid)

Structure for CFc000122788 ((3-{3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}phenyl)oxidanesulfonic acid)

3D Structure for CFc000122788 ((3-{3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}phenyl)oxidanesulfonic acid)