ChemFOnt: Showing chemical card for 4-O-Methylpinosylvic acid (CFc000021735)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:13:39 UTC

Chemfont ID

CFc000021735

Molecule Identification

Common Name

4-O-Methylpinosylvic acid

Definition

4-O-Methylpinosylvic acid is found in pulses. 4-O-Methylpinosylvic acid is a constituent of the leaves of Cajanus cajan (pigeon pea).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-O-Methylpinosylvate	Generator
2-Hydroxy-4-methoxy-6-styrylbenzoic acid	HMDB
2-Hydroxy-4-methoxy-6-(2-phenylethenyl)benzoate	HMDB
3-Hydroxy-5-methoxystilbene-2-carboxylate	HMDB

Chemical Formula

C₁₆H₁₄O₄

Average Molecular Weight

270.28

Monoisotopic Molecular Weight

270.089208936

IUPAC Name

2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoic acid

Traditional Name

2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoic acid

CAS Registry Number

149697-30-3

SMILES

COC1=CC(O)=C(C(O)=O)C(\C=C\C2=CC=CC=C2)=C1

InChI Identifier

InChI=1S/C16H14O4/c1-20-13-9-12(15(16(18)19)14(17)10-13)8-7-11-5-3-2-4-6-11/h2-10,17H,1H3,(H,18,19)/b8-7+

InChI Key

PICDNGANOHNCPT-BQYQJAHWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
P-methoxybenzoic acid or derivatives
Hydroxybenzoic acid
Methoxyphenol
Salicylic acid or derivatives
Salicylic acid
Benzoic acid
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Anisole
Methoxybenzene
Styrene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040868)

Source

Exogenous

Exogenous (HMDB: HMDB0040868)

Food

Pulse

Pulses (FooDB: FOOD00867)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.069 g/L	ALOGPS
logP	3.44	ALOGPS
logP	4.16	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	77.21 m³·mol⁻¹	ChemAxon
Polarizability	28.52 Å³	ChemAxon
Number of Rings	2	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

HMDB0040868

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001744

KNApSAcK ID

C00015521

Chemspider ID

30777513

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

67322417

PDB ID

Not Available

ChEBI ID

174558

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-O-Methylpinosylvic acid (CFc000021735)

MOL for CFc000021735 (4-O-Methylpinosylvic acid)

3D MOL for CFc000021735 (4-O-Methylpinosylvic acid)

3D SDF for CFc000021735 (4-O-Methylpinosylvic acid)

3D-SDF for CFc000021735 (4-O-Methylpinosylvic acid)

PDB for CFc000021735 (4-O-Methylpinosylvic acid)

3D PDB for CFc000021735 (4-O-Methylpinosylvic acid)

SMILES for CFc000021735 (4-O-Methylpinosylvic acid)

INCHI for CFc000021735 (4-O-Methylpinosylvic acid)

Structure for CFc000021735 (4-O-Methylpinosylvic acid)

3D Structure for CFc000021735 (4-O-Methylpinosylvic acid)