ChemFOnt: Showing chemical card for Dihydroplumbagin (CFc000336889)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:30:18 UTC

Chemfont ID

CFc000336889

Molecule Identification

Common Name

Dihydroplumbagin

Definition

(s)-2,3-dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone is a member of the class of compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone) (s)-2,3-dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). (s)-2,3-dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone can be found in nuts, which makes (s)-2,3-dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₁₀O₃

Average Molecular Weight

190.1953

Monoisotopic Molecular Weight

190.062994186

IUPAC Name

5-hydroxy-2-methyl-1,2,3,4-tetrahydronaphthalene-1,4-dione

Traditional Name

5-hydroxy-2-methyl-2,3-dihydronaphthalene-1,4-dione

CAS Registry Number

74413-19-7

SMILES

CC1CC(=O)C2=C(C=CC=C2O)C1=O

InChI Identifier

InChI=1S/C11H10O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,12H,5H2,1H3

InChI Key

ALPCEXCHMFUSAN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Tetralin
Aryl alkyl ketone
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0041122)

Food

Nut

Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.57 g/L	ALOGPS
logP	2.22	ALOGPS
logP	2.03	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	9.44	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	51.67 m³·mol⁻¹	ChemAxon
Polarizability	18.96 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

HMDB0041122

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021004

KNApSAcK ID

Not Available

Chemspider ID

27028165

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14412241

PDB ID

Not Available

ChEBI ID

173913

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Dihydroplumbagin (CFc000336889)

MOL for CFc000336889 (Dihydroplumbagin)

3D MOL for CFc000336889 (Dihydroplumbagin)

3D SDF for CFc000336889 (Dihydroplumbagin)

3D-SDF for CFc000336889 (Dihydroplumbagin)

PDB for CFc000336889 (Dihydroplumbagin)

3D PDB for CFc000336889 (Dihydroplumbagin)

SMILES for CFc000336889 (Dihydroplumbagin)

INCHI for CFc000336889 (Dihydroplumbagin)

Structure for CFc000336889 (Dihydroplumbagin)

3D Structure for CFc000336889 (Dihydroplumbagin)