SCS-C001409
Mansouramycin A
Pathway: Polyketides
Superclass: Naphthalenes
Class: Naphthoquinones
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 albus J1074
(NA)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
Streptomyces albus
South China Sea
DOI:
10.1038/s41429-019-0161-4
· The Journal of Antibiotics
Drug-likeness (Lipinski Ro5)
Molecular Weight
216.2 Da
Threshold ≤ 500
ALogP
1.18
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H12N2O2
Molecular Weight:
216.2400 Da
SMILES:
CNC1=CC(=O)c2c(cnc(C)c2C)C1=O
InChIKey:
SDLNCVBYFYLESJ-UHFFFAOYSA-N
InChI:
InChI=1S/C12H12N2O2/c1-6-7(2)14-5-8-11(6)10(15)4-9(13-3)12(8)16/h4-5,13H,1-3H3
Calculated Properties
ALogP:
1.181 lipophilicity
TPSA:
59.06 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
2
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001409
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Naphthalenes
NPClassifier Class:
Naphthoquinones
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 | — | S.aureus,A.baumannii,B.subtilis,M.luteus,MRSA | 8.0–64.0 μg/mL | 10.1038/s41429-019-0161-4 The Journal of Antibiotics |