SCS-C005437
N-(3-aminopropyl)-subergorgamide
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Silphiperfolane sesquiterpenoids
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
Paraplexaura sp.
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Paraplexaura
Species
NA
Guangdong coast
DOI:
10.1080/10286020.2015.1009049
· Journal of Asian Natural Products Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
304.4 Da
Threshold ≤ 500
ALogP
2.04
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H28N2O2
Molecular Weight:
304.4340 Da
SMILES:
C[C@@H]1C(C(=O)NCCCN)=C[C@@]2(C)CC[C@H]3[C@@H](C)CC(=O)C132
InChIKey:
KCCLORXIQMQLHI-NVVDZCPASA-N
InChI:
InChI=1S/C18H28N2O2/c1-11-9-15(21)18-12(2)13(16(22)20-8-4-7-19)10-17(18,3)6-5-14(11)18/h10-12,14H,4-9,19H2,1-3H3,(H,20,22)/t11-,12+,14-,17+,18?/m0/s1
Calculated Properties
ALogP:
2.039 lipophilicity
TPSA:
72.19 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
4
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.7778 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005437
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Silphiperfolane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.