ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-[(2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl)oxy]oxane-2-carboxylic acid (CFc000129399)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:58:20 UTC

Chemfont ID

CFc000129399

Molecule Identification

Common Name

3,4,5-trihydroxy-6-[(2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl)oxy]oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-[(2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl)oxy]oxane-2-carboxylic acid belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-[(2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl)oxy]oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-[(2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-H]chromen-8-yl}propan-2-yl)oxy]oxane-2-carboxylate	Generator

Chemical Formula

C₂₀H₂₂O₁₁

Average Molecular Weight

438.385

Monoisotopic Molecular Weight

438.116211528

IUPAC Name

3,4,5-trihydroxy-6-[(2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl)oxy]oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-[(2-{9-hydroxy-2-oxo-8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)(OC1OC(C(O)C(O)C1O)C(O)=O)C1OC2=C(C1O)C1=C(C=C2)C=CC(=O)O1

InChI Identifier

InChI=1S/C20H22O11/c1-20(2,31-19-14(25)12(23)13(24)16(30-19)18(26)27)17-11(22)10-8(28-17)5-3-7-4-6-9(21)29-15(7)10/h3-6,11-14,16-17,19,22-25H,1-2H3,(H,26,27)

InChI Key

DMWVYJVRENUHES-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Angular furanocoumarins

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0148990)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4 g/L	ALOGPS
logP	-0.3	ALOGPS
logP	-0.64	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.12	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.83 m³·mol⁻¹	ChemAxon
Polarizability	41.82 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

HMDB0148990

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-[(2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl)oxy]oxane-2-carboxylic acid (CFc000129399)

MOL for CFc000129399 (3,4,5-trihydroxy-6-[(2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl)oxy]oxane-2-carboxylic acid)

3D MOL for CFc000129399 (3,4,5-trihydroxy-6-[(2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl)oxy]oxane-2-carboxylic acid)

3D SDF for CFc000129399 (3,4,5-trihydroxy-6-[(2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl)oxy]oxane-2-carboxylic acid)

3D-SDF for CFc000129399 (3,4,5-trihydroxy-6-[(2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl)oxy]oxane-2-carboxylic acid)

PDB for CFc000129399 (3,4,5-trihydroxy-6-[(2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl)oxy]oxane-2-carboxylic acid)

3D PDB for CFc000129399 (3,4,5-trihydroxy-6-[(2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl)oxy]oxane-2-carboxylic acid)

SMILES for CFc000129399 (3,4,5-trihydroxy-6-[(2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl)oxy]oxane-2-carboxylic acid)

INCHI for CFc000129399 (3,4,5-trihydroxy-6-[(2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl)oxy]oxane-2-carboxylic acid)

Structure for CFc000129399 (3,4,5-trihydroxy-6-[(2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl)oxy]oxane-2-carboxylic acid)

3D Structure for CFc000129399 (3,4,5-trihydroxy-6-[(2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl)oxy]oxane-2-carboxylic acid)