SCS-C006435
thiocarbazomycin B
Pathway: Alkaloids
Superclass: Tryptophan alkaloids
Class: Carbazole alkaloids
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.
Source Information
Streptomyces diacarni
(NA)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
Streptomyces diacarni
South China Sea
· 20 meters
DOI:
10.3390/md20080537
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
318.8 Da
Threshold ≤ 500
ALogP
4.03
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H11ClN2O2S
Molecular Weight:
318.7850 Da
SMILES:
COc1ccc2[nH]c3ccc4c(c3c2c1Cl)SCC(=O)N4
InChIKey:
GJSRZJYCSJDKFJ-UHFFFAOYSA-N
InChI:
InChI=1S/C15H11ClN2O2S/c1-20-10-5-4-7-12(14(10)16)13-8(17-7)2-3-9-15(13)21-6-11(19)18-9/h2-5,17H,6H2,1H3,(H,18,19)
Calculated Properties
ALogP:
4.027 lipophilicity
TPSA:
54.12 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
4
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.1333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006435
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tryptophan alkaloids
NPClassifier Class:
Carbazole alkaloids
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 |
|---|---|---|---|---|
| Antibacterial | inhibition zone diameter | tested Gram-positive and Gram-negative bacterial pathogens | ≈ 7.0 mm | 10.3390/md20080537 Marine Drugs |