SCS-C006042

WS-5995 A

Pathway: Polyketides Superclass: Naphthalenes | Polycyclic aromatic polyketides Class: Angucyclines | Naphthoquinones

Chemical Structure

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Source Information

Streptomyces sp. S1502 (bacterium)

Original source name: Streptomyces sp. S1502 | Streptomyces sp. S1502/Δstp1

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

South China Sea

DOI: 10.3390/md22050195 · Marine Drugs

Streptomyces sp. S1502/Δstp1 (bacterium)

Original source name: Streptomyces sp. S1502 | Streptomyces sp. S1502/Δstp1

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

South China Sea

DOI: 10.3390/md22050195 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

336.3 Da

Threshold ≤ 500

ALogP

2.59

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H12O6

Molecular Weight:

336.2990 Da

SMILES:

COc1cc(C)cc2c(=O)oc3c(c12)C(=O)c1cccc(O)c1C3=O

InChIKey:

                        LUXDHHSVJLVLPS-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C19H12O6/c1-8-6-10-14(12(7-8)24-2)15-16(21)9-4-3-5-11(20)13(9)17(22)18(15)25-19(10)23/h3-7,20H,1-2H3

Calculated Properties

ALogP:

2.591 lipophilicity

TPSA:

93.81 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (3 aromatic)

Chiral Centers:

Fsp³:

0.1053 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006042

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Naphthalenes Polycyclic aromatic polyketides

NPClassifier Class:

Angucyclines Naphthoquinones

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
Other specified activity	IC50	Eimeria tenella	2.21 μM	10.3390/md22050195 Marine Drugs

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