SCS-C005957
leucettamine C
Pathway: Alkaloids
Superclass: Histidine alkaloids
Class: Imidazole 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
Pericharax heteroraphis
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Calcarea
Order
Clathrinida
Family
Leucettidae
Genus
Pericharax
Species
Pericharax heteroraphis
Xisha Islands
· 12 m
· 16°55′32″ N, 112°20′32″ E
DOI:
10.3390/molecules21020150
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
231.3 Da
Threshold ≤ 500
ALogP
0.82
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:
C12H13N3O2
Molecular Weight:
231.2550 Da
SMILES:
COc1ccc(/C=C2\N=C(N)N(C)C2=O)cc1
InChIKey:
GWKCHEJMMQELNU-YFHOEESVSA-N
InChI:
InChI=1S/C12H13N3O2/c1-15-11(16)10(14-12(15)13)7-8-3-5-9(17-2)6-4-8/h3-7H,1-2H3,(H2,13,14)/b10-7-
Calculated Properties
ALogP:
0.823 lipophilicity
TPSA:
67.92 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
2
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.1667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005957
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Histidine alkaloids
NPClassifier Class:
Imidazole 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 |
|---|---|---|---|---|
| Antiviral | inhibition rate | H1N1 influenza A virus (A/Puerto Rico/8/34 (H1N1), PR/8) | 33.0 % | 10.3390/molecules21020150 Molecules |