ChemFOnt: Showing chemical card for 2-Hydroxypisatin (CFc000336569)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:29:47 UTC

Chemfont ID

CFc000336569

Molecule Identification

Common Name

2-Hydroxypisatin

Definition

2-hydroxypisatin is a member of the class of compounds known as pterocarpans. Pterocarpans are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. 2-hydroxypisatin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2-hydroxypisatin can be found in common pea, which makes 2-hydroxypisatin a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₁₄O₇

Average Molecular Weight

330.2889

Monoisotopic Molecular Weight

330.073952802

IUPAC Name

16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13,15,17-hexaene-1,15-diol

Traditional Name

16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13,15,17-hexaene-1,15-diol

CAS Registry Number

147821-58-7

SMILES

COC1=C(O)C=C2C3OC4=CC5=C(OCO5)C=C4C3(O)COC2=C1

InChI Identifier

InChI=1S/C17H14O7/c1-20-13-4-11-8(2-10(13)18)16-17(19,6-21-11)9-3-14-15(23-7-22-14)5-12(9)24-16/h2-5,16,18-19H,6-7H2,1H3

InChI Key

PAURLKLZDUKKLK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Furanoisoflavonoids

Direct Parent

Pterocarpans

Alternative Parents

Substituents

Isoflavanol
Pterocarpan
Isoflavan
Chromane
Benzopyran
1-benzopyran
Benzodioxole
Benzofuran
Coumaran
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Tertiary alcohol
Oxacycle
Ether
Acetal
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (FooDB: )

Food

Pulse

Pea

Common pea (FooDB: FOOD00141)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.36 g/L	ALOGPS
logP	2.05	ALOGPS
logP	1.48	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	10.18	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.61 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	79.92 m³·mol⁻¹	ChemAxon
Polarizability	32.07 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0146184

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019201

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

85120804

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Hydroxypisatin (CFc000336569)

MOL for CFc000336569 (2-Hydroxypisatin)

3D MOL for CFc000336569 (2-Hydroxypisatin)

3D SDF for CFc000336569 (2-Hydroxypisatin)

3D-SDF for CFc000336569 (2-Hydroxypisatin)

PDB for CFc000336569 (2-Hydroxypisatin)

3D PDB for CFc000336569 (2-Hydroxypisatin)

SMILES for CFc000336569 (2-Hydroxypisatin)

INCHI for CFc000336569 (2-Hydroxypisatin)

Structure for CFc000336569 (2-Hydroxypisatin)

3D Structure for CFc000336569 (2-Hydroxypisatin)