SCS-C000875

demethylmycemycin A

Pathway: Polyketides Superclass: Aromatic polyketides Class: Depsidones

Chemical Structure

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Download: SDF SMILES

Source Information

Streptomyces sp. SCSIO 40020 (bacterium)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species NA

Pearl River Estuary · 28 m · E 114.0432°, N 22.0194°

DOI: 10.3390/md20070449 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

255.2 Da

Threshold ≤ 500

ALogP

2.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H9NO4

Molecular Weight:

255.2300 Da

SMILES:

O=C1Nc2c(cccc2C(=O)O)Oc2ccccc21

InChIKey:

                        SUPHNCPUDXOKMF-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H9NO4/c16-13-8-4-1-2-6-10(8)19-11-7-3-5-9(14(17)18)12(11)15-13/h1-7H,(H,15,16)(H,17,18)

Calculated Properties

ALogP:

2.743 lipophilicity

TPSA:

75.63 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000875

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Depsidones

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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