ChemFOnt: Showing chemical card for [(5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-4-oxo-4H-benzo[g]chromen-2-yl)methoxy]sulfonic acid (CFc000142608)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:19:30 UTC

Chemfont ID

CFc000142608

Molecule Identification

Common Name

[(5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-4-oxo-4H-benzo[g]chromen-2-yl)methoxy]sulfonic acid

Definition

[(5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-4-oxo-4H-benzo[g]chromen-2-yl)methoxy]sulfonic acid belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Based on a literature review very few articles have been published on [(5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-4-oxo-4H-benzo[g]chromen-2-yl)methoxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(5,6-Dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-4-oxo-4H-benzo[g]chromen-2-yl)methoxy]sulfonate	Generator
[(5,6-Dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-4-oxo-4H-benzo[g]chromen-2-yl)methoxy]sulphonate	Generator
[(5,6-Dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-4-oxo-4H-benzo[g]chromen-2-yl)methoxy]sulphonic acid	Generator

Chemical Formula

C₃₁H₂₄O₁₄S

Average Molecular Weight

652.58

Monoisotopic Molecular Weight

652.088676627

IUPAC Name

[(5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-4-oxo-4H-benzo[g]chromen-2-yl)methoxy]sulfonic acid

Traditional Name

(5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-7-yl}-8-methoxy-4-oxobenzo[g]chromen-2-yl)methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(O)=C1)C(O)=C1C(=O)C=C(COS(O)(=O)=O)OC1=C2C1=C(OC)C=C2C=C3OC(C)=CC(=O)C3=C(O)C2=C1OC

InChI Identifier

InChI=1S/C31H24O14S/c1-12-5-17(32)25-21(44-12)7-13-6-20(41-3)27(30(42-4)22(13)28(25)35)24-16-8-14(40-2)9-18(33)23(16)29(36)26-19(34)10-15(45-31(24)26)11-43-46(37,38)39/h5-10,33,35-36H,11H2,1-4H3,(H,37,38,39)

InChI Key

IQNZGAWJMYGKMF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranones

Alternative Parents

Substituents

Naphthopyranone
Chromone
1-naphthol
Benzopyran
Naphthalene
1-benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Sulfuric acid ester
Pyran
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Vinylogous acid
Heteroaromatic compound
Oxacycle
Ether
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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	0.066 g/L	ALOGPS
logP	2.88	ALOGPS
logP	4.32	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	204.58 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	163.06 m³·mol⁻¹	ChemAxon
Polarizability	63.68 Å³	ChemAxon
Number of Rings	6	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

HMDB0162200

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 [(5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-4-oxo-4H-benzo[g]chromen-2-yl)methoxy]sulfonic acid (CFc000142608)

MOL for CFc000142608 ([(5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-4-oxo-4H-benzo[g]chromen-2-yl)methoxy]sulfonic acid)

3D MOL for CFc000142608 ([(5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-4-oxo-4H-benzo[g]chromen-2-yl)methoxy]sulfonic acid)

3D SDF for CFc000142608 ([(5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-4-oxo-4H-benzo[g]chromen-2-yl)methoxy]sulfonic acid)

3D-SDF for CFc000142608 ([(5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-4-oxo-4H-benzo[g]chromen-2-yl)methoxy]sulfonic acid)

PDB for CFc000142608 ([(5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-4-oxo-4H-benzo[g]chromen-2-yl)methoxy]sulfonic acid)

3D PDB for CFc000142608 ([(5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-4-oxo-4H-benzo[g]chromen-2-yl)methoxy]sulfonic acid)

SMILES for CFc000142608 ([(5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-4-oxo-4H-benzo[g]chromen-2-yl)methoxy]sulfonic acid)

INCHI for CFc000142608 ([(5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-4-oxo-4H-benzo[g]chromen-2-yl)methoxy]sulfonic acid)

Structure for CFc000142608 ([(5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-4-oxo-4H-benzo[g]chromen-2-yl)methoxy]sulfonic acid)

3D Structure for CFc000142608 ([(5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-4-oxo-4H-benzo[g]chromen-2-yl)methoxy]sulfonic acid)