ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({9-methoxy-7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid (CFc000129549)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:58:34 UTC

Chemfont ID

CFc000129549

Molecule Identification

Common Name

3,4,5-trihydroxy-6-({9-methoxy-7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-({9-methoxy-7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid belongs to the class of organic compounds known as 8-methoxypsoralens. These are psoralens containing a methoxy group attached at the C8 position of the psoralen group. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-({9-methoxy-7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({9-methoxy-7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylate	Generator

Chemical Formula

C₁₈H₁₆O₁₁

Average Molecular Weight

408.315

Monoisotopic Molecular Weight

408.069261335

IUPAC Name

3,4,5-trihydroxy-6-({9-methoxy-7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-({9-methoxy-7-oxofuro[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C2OC(=O)C=CC2=C(OC2OC(C(O)C(O)C2O)C(O)=O)C2=C1OC=C2

InChI Identifier

InChI=1S/C18H16O11/c1-25-16-13-7(4-5-26-13)12(6-2-3-8(19)27-14(6)16)28-18-11(22)9(20)10(21)15(29-18)17(23)24/h2-5,9-11,15,18,20-22H,1H3,(H,23,24)

InChI Key

GBYWPJLBSSGJEF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-methoxypsoralens. These are psoralens containing a methoxy group attached at the C8 position of the psoralen group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

8-methoxypsoralens

Alternative Parents

Substituents

8-methoxypsoralen
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Benzofuran
Anisole
Pyranone
Alkyl aryl ether
Beta-hydroxy acid
Pyran
Oxane
Benzenoid
Hydroxy acid
Monosaccharide
Furan
Heteroaromatic compound
Secondary alcohol
Lactone
Polyol
Ether
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149140)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.35 g/L	ALOGPS
logP	0.02	ALOGPS
logP	-0.47	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	165.12 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	90.85 m³·mol⁻¹	ChemAxon
Polarizability	37.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0149140

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 3,4,5-trihydroxy-6-({9-methoxy-7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid (CFc000129549)

MOL for CFc000129549 (3,4,5-trihydroxy-6-({9-methoxy-7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid)

3D MOL for CFc000129549 (3,4,5-trihydroxy-6-({9-methoxy-7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid)

3D SDF for CFc000129549 (3,4,5-trihydroxy-6-({9-methoxy-7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid)

3D-SDF for CFc000129549 (3,4,5-trihydroxy-6-({9-methoxy-7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid)

PDB for CFc000129549 (3,4,5-trihydroxy-6-({9-methoxy-7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid)

3D PDB for CFc000129549 (3,4,5-trihydroxy-6-({9-methoxy-7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid)

SMILES for CFc000129549 (3,4,5-trihydroxy-6-({9-methoxy-7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid)

INCHI for CFc000129549 (3,4,5-trihydroxy-6-({9-methoxy-7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid)

Structure for CFc000129549 (3,4,5-trihydroxy-6-({9-methoxy-7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid)

3D Structure for CFc000129549 (3,4,5-trihydroxy-6-({9-methoxy-7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid)