SCS-C001108

strepchloritide A

Pathway: Shikimates and Phenylpropanoids

Chemical Structure

Loading 3D structure...

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

Streptomyces sp. (bacterium)

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

Beibu Gulf

DOI: 10.1002/cjoc.201201062 · Chinese Journal of Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

263.1 Da

Threshold ≤ 500

ALogP

2.37

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H8Cl2O4

Molecular Weight:

263.0760 Da

SMILES:

O=C(/C=C(/O)c1cc(O)cc(O)c1)C(Cl)Cl

InChIKey:

                        DULRGCJQHLWCCU-XBXARRHUSA-N
                        
                    

InChI:

InChI=1S/C10H8Cl2O4/c11-10(12)9(16)4-8(15)5-1-6(13)3-7(14)2-5/h1-4,10,13-15H/b8-4+

Calculated Properties

ALogP:

2.369 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.1000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001108

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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
Antitumor	—	MCF-7	9.9 μM	10.1002/cjoc.201201062 Chinese Journal of Chemistry

Back to Compounds