ChemFOnt: Showing chemical card for {2-[8-({[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid (CFc000117593)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:40:17 UTC

Chemfont ID

CFc000117593

Molecule Identification

Common Name

{2-[8-({[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid

Definition

{2-[8-({[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl]oxy}carbonyl)-3,4,6-trihydroxy-5-oxo-5h-benzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl)-5h-benzo[7]annulene-8-carboxylate. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) enzyme via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{2-[8-({[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonate	Generator
{2-[8-({[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulphonate	Generator
{2-[8-({[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₃₆H₂₈O₁₈S

Average Molecular Weight

780.66

Monoisotopic Molecular Weight

780.099635236

IUPAC Name

Traditional Name

{2-[8-({[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-3,4,6-trihydroxy-5-oxobenzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=CC(O)=C2CC(OS(O)(=O)=O)C(OC2=C1)C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(=O)OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C=C(O)C(O)=C2

InChI Identifier

InChI=1S/C36H28O18S/c37-16-8-21(39)19-11-30(54-55(48,49)50)35(52-28(19)9-16)18-10-26(44)33(46)31-17(18)3-15(6-25(43)32(31)45)36(47)53-29-7-14-5-23(41)24(42)12-27(14)51-34(29)13-1-2-20(38)22(40)4-13/h1-6,8-10,12,29-30,34-35,37-42,44,46H,7,11H2,(H,43,45)(H,48,49,50)

InChI Key

BGTNYMGFXYUFHI-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

3-sulfated flavonoid
Catechin
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
6-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromane
Benzopyran
1-benzopyran
Tropolone
Catechol
Tropone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Sulfuric acid ester
Monocyclic benzene moiety
Benzenoid
Organic sulfuric acid or derivatives
Vinylogous acid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Polyol
Ether
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
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: HMDB0137184)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	2.63	ALOGPS
logP	2.84	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	307.5 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	187.55 m³·mol⁻¹	ChemAxon
Polarizability	74.26 Å³	ChemAxon
Number of Rings	7	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

HMDB0137184

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 {2-[8-({[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid (CFc000117593)

MOL for CFc000117593 ({2-[8-({[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid)

3D MOL for CFc000117593 ({2-[8-({[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid)

3D SDF for CFc000117593 ({2-[8-({[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid)

3D-SDF for CFc000117593 ({2-[8-({[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid)

PDB for CFc000117593 ({2-[8-({[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid)

3D PDB for CFc000117593 ({2-[8-({[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid)

SMILES for CFc000117593 ({2-[8-({[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid)

INCHI for CFc000117593 ({2-[8-({[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid)

Structure for CFc000117593 ({2-[8-({[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid)

3D Structure for CFc000117593 ({2-[8-({[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid)