SCS-C004679

3-hydroxy-5-(3-hydroxy-5-methylphenoxy)benzoic acid

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

Chemical Structure

Structure of 3-hydroxy-5-(3-hydroxy-5-methylphenoxy)benzoic 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

Aspergillus carneus (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus carneus

South China Sea

DOI: 10.3390/md13042526 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

260.2 Da

Threshold ≤ 500

ALogP

2.90

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H12O5

Molecular Weight:

260.2450 Da

SMILES:

Cc1cc(O)cc(Oc2cc(O)cc(C(=O)O)c2)c1

InChIKey:

                        SQACMUGKTKNAMU-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H12O5/c1-8-2-10(15)6-12(3-8)19-13-5-9(14(17)18)4-11(16)7-13/h2-7,15-16H,1H3,(H,17,18)

Calculated Properties

ALogP:

2.897 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.0714 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004679

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 CMNPD: CMNPD25918

Biological Activity Data

No bioactivity data available for this compound.

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