SCS-C004436

3,4-dihydroxy-5-(3-hydroxy-5-methylphenoxy)benzoic acid

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

Chemical Structure

Structure of 3,4-dihydroxy-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

276.2 Da

Threshold ≤ 500

ALogP

2.60

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H12O6

Molecular Weight:

276.2440 Da

SMILES:

Cc1cc(O)cc(Oc2cc(C(=O)O)cc(O)c2O)c1

InChIKey:

                        GTTVRGKJJWIAKN-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H12O6/c1-7-2-9(15)6-10(3-7)20-12-5-8(14(18)19)4-11(16)13(12)17/h2-6,15-17H,1H3,(H,18,19)

Calculated Properties

ALogP:

2.602 lipophilicity

TPSA:

107.22 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-C004436

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: CMNPD25919

Biological Activity Data

No bioactivity data available for this compound.

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