ChemFOnt: Showing chemical card for Plicatic acid (CFc000236167)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:08:27 UTC

Chemfont ID

CFc000236167

Molecule Identification

Common Name

Plicatic acid

Definition

1-(3,4-dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid belongs to the class of organic compounds known as 9,9p-dihydroxyaryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton carrying a hydroxyl group at the 9- and the 9'- position. Based on a literature review very few articles have been published on 1-(3,4-dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(3,4-Dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate	Generator

Chemical Formula

C₂₀H₂₂O₁₀

Average Molecular Weight

422.386

Monoisotopic Molecular Weight

422.121296908

IUPAC Name

1-(3,4-dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

Traditional Name

1-(3,4-dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,4-dihydronaphthalene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1O)C(C1=CC(O)=C(O)C(OC)=C1)C(O)(C(O)=O)C(O)(CO)C2

InChI Identifier

InChI=1S/C20H22O10/c1-29-14-5-10-7-19(27,8-21)20(28,18(25)26)16(11(10)6-12(14)22)9-3-13(23)17(24)15(4-9)30-2/h3-6,16,21-24,27-28H,7-8H2,1-2H3,(H,25,26)

InChI Key

PGFBYAIGHPJFFJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 9,9p-dihydroxyaryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton carrying a hydroxyl group at the 9- and the 9'- position.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Aryltetralin lignans

Sub Class

9,9p-dihydroxyaryltetralin lignans

Direct Parent

9,9p-dihydroxyaryltetralin lignans

Alternative Parents

Substituents

9,9p-dihydroxyaryltetralin lignan
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
Methoxyphenol
Tetralin
Phenoxy compound
Phenol ether
Catechol
Methoxybenzene
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Alpha-hydroxy acid
Benzenoid
Hydroxy acid
Tertiary alcohol
Carboxylic acid derivative
Carboxylic acid
Polyol
Ether
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.92 g/L	ALOGPS
logP	0.64	ALOGPS
logP	0.18	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.02	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	102.31 m³·mol⁻¹	ChemAxon
Polarizability	40.84 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0256643

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3684613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4486826

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Plicatic acid (CFc000236167)

MOL for CFc000236167 (Plicatic acid)

3D MOL for CFc000236167 (Plicatic acid)

3D SDF for CFc000236167 (Plicatic acid)

3D-SDF for CFc000236167 (Plicatic acid)

PDB for CFc000236167 (Plicatic acid)

3D PDB for CFc000236167 (Plicatic acid)

SMILES for CFc000236167 (Plicatic acid)

INCHI for CFc000236167 (Plicatic acid)

Structure for CFc000236167 (Plicatic acid)

3D Structure for CFc000236167 (Plicatic acid)