SCS-C003215
(+)-ent-cyclizidine
Pathway: Alkaloids
Superclass: Lysine alkaloids
Class: Indolizidine 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 sp.
(bacterium)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
NA
Hainan Island
DOI:
10.1021/acs.jnatprod.7b01055
· Journal of Natural Products
Streptomyces sp. HNA39
(bacterium)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
NA
Offshore Hainan Island
· 19.95 N, 110.58 E
DOI:
10.1016/j.margen.2023.101033
· Marine Genomics
Drug-likeness (Lipinski Ro5)
Molecular Weight
291.4 Da
Threshold ≤ 500
ALogP
1.23
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H25NO3
Molecular Weight:
291.3910 Da
SMILES:
CC(/C=C/C1CC1)=C\[C@H]1[C@H](O)[C@@](C)(O)[C@H]2[C@@H]3O[C@@H]3CCN12
InChIKey:
WGALLPIJABPILU-MUUXAGPVSA-N
InChI:
InChI=1S/C17H25NO3/c1-10(3-4-11-5-6-11)9-12-16(19)17(2,20)15-14-13(21-14)7-8-18(12)15/h3-4,9,11-16,19-20H,5-8H2,1-2H3/b4-3+,10-9+/t12-,13+,14+,15+,16-,17-/m0/s1
Calculated Properties
ALogP:
1.235 lipophilicity
TPSA:
56.23 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
4
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.7647 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003215
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Lysine alkaloids
NPClassifier Class:
Indolizidine alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.