SCS-C007337

3-hydroxy-2-methylbenzoic acid

Pathway: Shikimates and Phenylpropanoids Superclass: Phenolic acids (C6-C1) Class: Simple phenolic acids

Chemical Structure

Structure of 3-hydroxy-2-methylbenzoic acid

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Phomopsis sp. (fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Diaporthales Family Diaporthaceae Genus Phomopsis Species NA

South China Sea

DOI: 10.3321/j.issn:1001-4454.2009.12.017

Drug-likeness (Lipinski Ro5)

Molecular Weight

152.1 Da

Threshold ≤ 500

ALogP

1.40

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H8O3

Molecular Weight:

152.1490 Da

SMILES:

Cc1c(O)cccc1C(=O)O

InChIKey:

                        RIERSGULWXEJKL-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C8H8O3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3,(H,10,11)

Calculated Properties

ALogP:

1.399 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.1250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007337

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenolic acids (C6-C1)

NPClassifier Class:

Simple phenolic acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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