ChemFOnt: Showing chemical card for {2-hydroxy-2-[9-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-4-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl]propoxy}sulfonic acid (CFc000118047)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:40:58 UTC

Chemfont ID

CFc000118047

Molecule Identification

Common Name

{2-hydroxy-2-[9-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-4-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl]propoxy}sulfonic acid

Definition

{2-hydroxy-2-[9-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-4-yl)-2-oxo-2h,8h,9h-furo[2,3-h]chromen-8-yl]propoxy}sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4-[8-(1,2-dihydroxypropan-2-yl)-2-oxo-2h,8h,9h-furo[2,3-h]chromen-9-yl]-1-hydroxy-3,5,6-trimethoxy-10-methyl-9,10-dihydroacridin-9-one. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-primary-alcohol reaction. This sulfation-of-primary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{2-hydroxy-2-[9-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-4-yl)-2-oxo-2H,8H,9H-furo[2,3-H]chromen-8-yl]propoxy}sulfonate	Generator
{2-hydroxy-2-[9-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-4-yl)-2-oxo-2H,8H,9H-furo[2,3-H]chromen-8-yl]propoxy}sulphonate	Generator
{2-hydroxy-2-[9-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-4-yl)-2-oxo-2H,8H,9H-furo[2,3-H]chromen-8-yl]propoxy}sulphonic acid	Generator

Chemical Formula

C₃₁H₂₉NO₁₃S

Average Molecular Weight

655.63

Monoisotopic Molecular Weight

655.135961172

IUPAC Name

{2-hydroxy-2-[9-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-4-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl]propoxy}sulfonic acid

Traditional Name

2-hydroxy-2-[9-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxoacridin-4-yl)-2-oxo-8H,9H-furo[2,3-h]chromen-8-yl]propoxysulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C2=C(C=C1)C(=O)C1=C(N2C)C(C2C(OC3=C2C2=C(C=C3)C=CC(=O)O2)C(C)(O)COS(O)(=O)=O)=C(OC)C=C1O

InChI Identifier

InChI=1S/C31H29NO13S/c1-31(36,13-43-46(37,38)39)30-24(23-17(44-30)9-6-14-7-11-20(34)45-28(14)23)22-19(41-4)12-16(33)21-26(22)32(2)25-15(27(21)35)8-10-18(40-3)29(25)42-5/h6-12,24,30,33,36H,13H2,1-5H3,(H,37,38,39)

InChI Key

ZSXAANVHPDWJFA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

Acridone
Angular furanocoumarin
Furanocoumarin
Coumarin
Dihydroquinolone
Benzopyran
Dihydroquinoline
1-benzopyran
Coumaran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Pyridine
Sulfuric acid monoester
Sulfate-ester
Benzenoid
Alkyl sulfate
Sulfuric acid ester
Tertiary alcohol
Vinylogous acid
Heteroaromatic compound
Vinylogous amide
Organic sulfuric acid or derivatives
Lactone
Ether
Oxacycle
Azacycle
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0137638)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	2.11	ALOGPS
logP	1.27	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	187.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	161.71 m³·mol⁻¹	ChemAxon
Polarizability	63.35 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

HMDB0137638

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-hydroxy-2-[9-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-4-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl]propoxy}sulfonic acid (CFc000118047)

MOL for CFc000118047 ({2-hydroxy-2-[9-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-4-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl]propoxy}sulfonic acid)

3D MOL for CFc000118047 ({2-hydroxy-2-[9-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-4-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl]propoxy}sulfonic acid)

3D SDF for CFc000118047 ({2-hydroxy-2-[9-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-4-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl]propoxy}sulfonic acid)

3D-SDF for CFc000118047 ({2-hydroxy-2-[9-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-4-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl]propoxy}sulfonic acid)

PDB for CFc000118047 ({2-hydroxy-2-[9-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-4-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl]propoxy}sulfonic acid)

3D PDB for CFc000118047 ({2-hydroxy-2-[9-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-4-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl]propoxy}sulfonic acid)

SMILES for CFc000118047 ({2-hydroxy-2-[9-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-4-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl]propoxy}sulfonic acid)

INCHI for CFc000118047 ({2-hydroxy-2-[9-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-4-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl]propoxy}sulfonic acid)

Structure for CFc000118047 ({2-hydroxy-2-[9-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-4-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl]propoxy}sulfonic acid)

3D Structure for CFc000118047 ({2-hydroxy-2-[9-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-4-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl]propoxy}sulfonic acid)