ChemFOnt: Showing chemical card for (3-{8-[1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid (CFc000115554)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:37:12 UTC

Chemfont ID

CFc000115554

Molecule Identification

Common Name

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

Definition

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

Chemical Formula

C₃₀H₂₈O₁₂S

Average Molecular Weight

612.6

Monoisotopic Molecular Weight

612.130147516

IUPAC Name

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

Traditional Name

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

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C30H28O12S/c31-17-5-1-3-15(9-17)10-24(35)27(20-8-7-18(32)12-22(20)33)28-25(36)14-23(34)21-13-26(37)29(41-30(21)28)16-4-2-6-19(11-16)42-43(38,39)40/h1-9,11-12,14,24,26-27,29,31-37H,10,13H2,(H,38,39,40)

InChI Key

FWCGZSMYCJPEAN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0135145)

Plant

Plant (HMDB: HMDB0135145)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	1.7	ALOGPS
logP	1.79	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	214.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	153.13 m³·mol⁻¹	ChemAxon
Polarizability	57.36 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0135145

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB092126

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

131838811

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (3-{8-[1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid (CFc000115554)

MOL for CFc000115554 ((3-{8-[1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

3D MOL for CFc000115554 ((3-{8-[1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

3D SDF for CFc000115554 ((3-{8-[1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

3D-SDF for CFc000115554 ((3-{8-[1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

PDB for CFc000115554 ((3-{8-[1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

3D PDB for CFc000115554 ((3-{8-[1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

SMILES for CFc000115554 ((3-{8-[1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

INCHI for CFc000115554 ((3-{8-[1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

Structure for CFc000115554 ((3-{8-[1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

3D Structure for CFc000115554 ((3-{8-[1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)