SCS-C007974
grisechelin E
Pathway: Alkaloids
Chemical Structure
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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.
Source Information
Streptomyces sp. SCSIO 40020
(bacterium)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
NA
South China Sea
· E 114.0432°, N 22.0194°
DOI:
10.1021/acs.jnatprod.3c01132
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
327.2 Da
Threshold ≤ 500
ALogP
3.86
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H8Cl2N2O2S
Molecular Weight:
327.1920 Da
SMILES:
OCc1csc(-c2nc3ccc(Cl)cc3c(Cl)c2O)n1
InChIKey:
NHDUWJCHGMJEKS-UHFFFAOYSA-N
InChI:
InChI=1S/C13H8Cl2N2O2S/c14-6-1-2-9-8(3-6)10(15)12(19)11(17-9)13-16-7(4-18)5-20-13/h1-3,5,18-19H,4H2
Calculated Properties
ALogP:
3.863 lipophilicity
TPSA:
66.24 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.0769 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007974
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
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 |
|---|---|---|---|---|
| Antimycobacterial | MIC | Mycobacterium tuberculosis H37Ra | 8.0 μg/mL | 10.1021/acs.jnatprod.3c01132 Journal of Natural Products |