SCS-C003344
2-methyl-12-(pyridine-3-yl)dodecanal
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
275.4 Da
Threshold ≤ 500
ALogP
4.97
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H29NO
Molecular Weight:
275.4360 Da
SMILES:
CC(C=O)CCCCCCCCCCc1cccnc1
InChIKey:
LUMDYBWCUSZXFA-UHFFFAOYSA-N
InChI:
InChI=1S/C18H29NO/c1-17(16-20)11-8-6-4-2-3-5-7-9-12-18-13-10-14-19-15-18/h10,13-17H,2-9,11-12H2,1H3
Calculated Properties
ALogP:
4.970 lipophilicity
TPSA:
29.96 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
12
Ring Count:
1
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003344
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.