SCS-C001176

α-pyrone

Pathway: Polyketides Superclass: Cyclic polyketides Class: 2-pyrone derivatives

Chemical Structure

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Source Information

Nocardiopsis sp. SCSIO 04583 (marine-derived Nocardiopsis strain)

Original source name: Nocardiopsis sp. SCSIO 10419/SCSIO 04583/SCSIO KS107

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Streptosporangiales Family Nocardiopsidaceae Genus Nocardiopsis Species NA

Beibu Gulf

DOI: 10.1021/acs.jnatprod.6b00175 · Journal of Natural Products

Nocardiopsis sp. SCSIO 10419 (marine-derived Nocardiopsis strain)

Original source name: Nocardiopsis sp. SCSIO 10419/SCSIO 04583/SCSIO KS107

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Streptosporangiales Family Nocardiopsidaceae Genus Nocardiopsis Species NA

Beibu Gulf

DOI: 10.1021/acs.jnatprod.6b00175 · Journal of Natural Products

Nocardiopsis sp. SCSIO KS107 (marine-derived Nocardiopsis strain)

Original source name: Nocardiopsis sp. SCSIO 10419/SCSIO 04583/SCSIO KS107

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Streptosporangiales Family Nocardiopsidaceae Genus Nocardiopsis Species NA

Beibu Gulf

DOI: 10.1021/acs.jnatprod.6b00175 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

166.2 Da

Threshold ≤ 500

ALogP

2.46

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H14O2

Molecular Weight:

166.2200 Da

SMILES:

CC[C@@H](C)c1ccc(C)c(=O)o1

InChIKey:

                        MGLYOXCODWYDGM-SSDOTTSWSA-N
                        
                    

InChI:

InChI=1S/C10H14O2/c1-4-7(2)9-6-5-8(3)10(11)12-9/h5-7H,4H2,1-3H3/t7-/m1/s1

Calculated Properties

ALogP:

2.462 lipophilicity

TPSA:

30.21 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001176

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

2-pyrone derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antibacterial	inhibition	Micrococcus luteus, Bacillus subtilis	moderate growth inhibition	10.1021/acs.jnatprod.6b00175 Journal of Natural Products

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