SCS-C006126

2-(2-carboxy-3-hydroxy-5-methylphenoxy)-3-hydroxy-5-methoxybenzoic acid

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

Chemical Structure

Structure of 2-(2-carboxy-3-hydroxy-5-methylphenoxy)-3-hydroxy-5-methoxybenzoic 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.

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Source Information

Ascomycota sp. (fungus)

Kingdom Fungi Phylum Ascomycota Class NA Order NA Family NA Genus NA Species NA

South China Sea

DOI: 10.1038/srep36609 · Scientific Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

334.3 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:

C16H14O8

Molecular Weight:

334.2800 Da

SMILES:

COc1cc(O)c(Oc2cc(C)cc(O)c2C(=O)O)c(C(=O)O)c1

InChIKey:

                        BMKJMWKTRHWAPN-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H14O8/c1-7-3-10(17)13(16(21)22)12(4-7)24-14-9(15(19)20)5-8(23-2)6-11(14)18/h3-6,17-18H,1-2H3,(H,19,20)(H,21,22)

Calculated Properties

ALogP:

2.603 lipophilicity

TPSA:

133.52 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.1250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006126

NPClassifier Pathway:

Polyketides 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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