SCS-C006127

2-hydroxy-6-(2-hydroxy-6-(hydroxymethyl)-4-methoxyphenoxy)-4-methylbenzoic acid

Pathway: Polyketides Superclass: Diphenyl ethers (DPEs) Class: Fungal DPEs

Chemical Structure

Structure of 2-hydroxy-6-(2-hydroxy-6-(hydroxymethyl)-4-methoxyphenoxy)-4-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.

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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

306.3 Da

Threshold ≤ 500

ALogP

2.09

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H14O7

Molecular Weight:

306.2700 Da

SMILES:

Cc1cc(O)c(C(=O)O)c(Oc2c(O)cc(O)cc2CO)c1

InChIKey:

                        UZIPEVJHBBUUOQ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H14O7/c1-7-2-10(18)13(15(20)21)12(3-7)22-14-8(6-16)4-9(17)5-11(14)19/h2-5,16-19H,6H2,1H3,(H,20,21)

Calculated Properties

ALogP:

2.095 lipophilicity

TPSA:

127.45 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.1333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006127

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Diphenyl ethers (DPEs)

NPClassifier Class:

Fungal DPEs

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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