SCS-C003326
topsendine C
Pathway: Alkaloids
Superclass: Nicotinic acid alkaloids
Class: Pyridine 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
Topsentia sp.
(marine sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Suberitida
Family
Halichondriidae
Genus
Topsentia
Species
NA
Lingshui
DOI:
10.1016/j.tet.2014.03.051
· Tetrahedron
Drug-likeness (Lipinski Ro5)
Molecular Weight
326.5 Da
Threshold ≤ 500
ALogP
5.30
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C22H34N2
Molecular Weight:
326.5280 Da
SMILES:
CNCCCCC/C=C\C#CCCCCCCCc1cccnc1
InChIKey:
KMINHYPJLVDMGB-ALCCZGGFSA-N
InChI:
InChI=1S/C22H34N2/c1-23-19-15-13-11-9-7-5-3-2-4-6-8-10-12-14-17-22-18-16-20-24-21-22/h5,7,16,18,20-21,23H,4,6,8-15,17,19H2,1H3/b7-5-
Calculated Properties
ALogP:
5.304 lipophilicity
TPSA:
24.92 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
13
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.5909 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003326
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Nicotinic acid alkaloids
NPClassifier Class:
Pyridine alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.