ChemFOnt: Showing chemical card for (4-{3-[2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid (CFc000134871)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:07:27 UTC

Chemfont ID

CFc000134871

Molecule Identification

Common Name

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

Definition

(4-{3-[2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid 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. Based on a literature review very few articles have been published on (4-{3-[2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4-{3-[2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}-2,6-dihydroxyphenyl)oxidanesulfonate	Generator
(4-{3-[2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}-2,6-dihydroxyphenyl)oxidanesulphonate	Generator
(4-{3-[2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}-2,6-dihydroxyphenyl)oxidanesulphonic acid	Generator

Chemical Formula

C₃₀H₂₈O₁₆S

Average Molecular Weight

676.6

Monoisotopic Molecular Weight

676.109805996

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H28O16S/c31-13-4-12(5-14(32)6-13)28-24(41)9-16-17(34)10-21(38)27(29(16)45-28)26(25-19(36)7-15(33)8-20(25)37)18(35)1-11-2-22(39)30(23(40)3-11)46-47(42,43)44/h2-8,10,18,24,26,28,31-41H,1,9H2,(H,42,43,44)

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.46 g/L	ALOGPS
logP	1.68	ALOGPS
logP	-5.4	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	295.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	161.05 m³·mol⁻¹	ChemAxon
Polarizability	63.04 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

HMDB0154463

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 (4-{3-[2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid (CFc000134871)

MOL for CFc000134871 ((4-{3-[2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

3D MOL for CFc000134871 ((4-{3-[2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

3D SDF for CFc000134871 ((4-{3-[2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

3D-SDF for CFc000134871 ((4-{3-[2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

PDB for CFc000134871 ((4-{3-[2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

3D PDB for CFc000134871 ((4-{3-[2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

SMILES for CFc000134871 ((4-{3-[2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

INCHI for CFc000134871 ((4-{3-[2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

Structure for CFc000134871 ((4-{3-[2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

3D Structure for CFc000134871 ((4-{3-[2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)