ChemFOnt: Showing chemical card for [3-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid (CFc000129385)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:58:19 UTC

Chemfont ID

CFc000129385

Molecule Identification

Common Name

[3-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid

Definition

[3-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton. Based on a literature review very few articles have been published on [3-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[3-(2,4-Dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonate	Generator
[3-(2,4-Dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulphonate	Generator
[3-(2,4-Dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₂₀H₂₂O₈S

Average Molecular Weight

422.45

Monoisotopic Molecular Weight

422.103538842

IUPAC Name

[3-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid

Traditional Name

[3-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)C=CC2=C1OCC(C2OS(O)(=O)=O)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C20H22O8S/c1-11(2)3-5-14-17(22)8-7-15-19(14)27-10-16(20(15)28-29(24,25)26)13-6-4-12(21)9-18(13)23/h3-4,6-9,16,20-23H,5,10H2,1-2H3,(H,24,25,26)

InChI Key

QYTWTMWJOQQPPW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

Isoflavanols

Alternative Parents

Substituents

Hydroxyisoflavonoid
Isoflavanol
Chromane
Benzopyran
1-benzopyran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Oxacycle
Organoheterocyclic compound
Ether
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0148976)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	0.89	ALOGPS
logP	3.48	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	106.59 m³·mol⁻¹	ChemAxon
Polarizability	41.99 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0148976

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-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid (CFc000129385)

MOL for CFc000129385 ([3-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

3D MOL for CFc000129385 ([3-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

3D SDF for CFc000129385 ([3-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

3D-SDF for CFc000129385 ([3-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

PDB for CFc000129385 ([3-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

3D PDB for CFc000129385 ([3-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

SMILES for CFc000129385 ([3-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

INCHI for CFc000129385 ([3-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

Structure for CFc000129385 ([3-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

3D Structure for CFc000129385 ([3-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)