SCS-C002780
p-O-(3,3-dimethylallyl)benzamide
Pathway: Alkaloids
Superclass: Peptide alkaloids
Class: Simple amide 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
Streptomyces spectabilis
(NA)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
Streptomyces spectabilis
Qionghai
DOI:
10.1016/j.phytol.2018.04.014
· Phytochemistry Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
205.3 Da
Threshold ≤ 500
ALogP
2.13
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:
C12H15NO2
Molecular Weight:
205.2570 Da
SMILES:
CC(C)=CCOc1ccc(C(N)=O)cc1
InChIKey:
OSPRVDVMRXLNHV-UHFFFAOYSA-N
InChI:
InChI=1S/C12H15NO2/c1-9(2)7-8-15-11-5-3-10(4-6-11)12(13)14/h3-7H,8H2,1-2H3,(H2,13,14)
Calculated Properties
ALogP:
2.131 lipophilicity
TPSA:
52.32 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
4
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002780
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Peptide alkaloids
NPClassifier Class:
Simple amide alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.