SCS-C008106
lansai E
Pathway: Alkaloids
Superclass: Pseudoalkaloids
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
Streptomycetaceae bacterium SMS636
(NA)
Original source name: Streptomycetes sp.
South China Sea
· -3000 m
DOI:
10.3390/md17030186
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
196.2 Da
Threshold ≤ 500
ALogP
-0.36
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C9H12N2O3
Molecular Weight:
196.2060 Da
SMILES:
CC(C)/C=C1\C(=O)NC(=O)C(=O)N1C
InChIKey:
ILNIEDZGKQKWNQ-GQCTYLIASA-N
InChI:
InChI=1S/C9H12N2O3/c1-5(2)4-6-7(12)10-8(13)9(14)11(6)3/h4-5H,1-3H3,(H,10,12,13)/b6-4+
Calculated Properties
ALogP:
-0.359 lipophilicity
TPSA:
66.48 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
1
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.4444 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008106
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Pseudoalkaloids
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.