SCS-C000576
3'-deimino-3'-oxoaplysinopsin
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
Fascaplysinopsis reticulata
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Thorectidae
Genus
Fascaplysinopsis
Species
Fascaplysinopsis reticulata
Xisha Islands
DOI:
10.1038/s41598-019-38696-3
· Scientific Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
255.3 Da
Threshold ≤ 500
ALogP
2.03
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H13N3O2
Molecular Weight:
255.2770 Da
SMILES:
CN1C(=O)/C(=C/c2c[nH]c3ccccc23)N(C)C1=O
InChIKey:
WUQMPTDEQHJERM-GHXNOFRVSA-N
InChI:
InChI=1S/C14H13N3O2/c1-16-12(13(18)17(2)14(16)19)7-9-8-15-11-6-4-3-5-10(9)11/h3-8,15H,1-2H3/b12-7-
Calculated Properties
ALogP:
2.033 lipophilicity
TPSA:
56.41 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1429 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000576
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
No bioactivity data available for this compound.