SCS-C006291
(1S*,3S*,4R*,7S*,8R*,12S*,13S*)-7-isocyano-11-cycloamphilectene
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cycloamphilectane diterpenoids
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
Phyllidia coelestis
(nudibranch)
Kingdom
Metazoa
Phylum
Mollusca
Class
Gastropoda
Order
Nudibranchia
Family
Phyllidiidae
Genus
Phyllidia
Species
Phyllidia coelestis
South China Sea
· 20 m
DOI:
10.3390/md17110603
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
297.5 Da
Threshold ≤ 500
ALogP
5.73
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C21H31N
Molecular Weight:
297.4860 Da
SMILES:
C[C@H]1C[C@H]2CC(C)(C)CC3=C2[C@@H]2[C@@H]1CC[C@](C)(C#N)[C@@H]2CC3
InChIKey:
SLQRGCZIYRYYMG-RGLFBLHHSA-N
InChI:
InChI=1S/C21H31N/c1-13-9-15-11-20(2,3)10-14-5-6-17-19(18(14)15)16(13)7-8-21(17,4)12-22/h13,15-17,19H,5-11H2,1-4H3/t13-,15-,16+,17+,19+,21+/m0/s1
Calculated Properties
ALogP:
5.725 lipophilicity
TPSA:
23.79 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
1
Rotatable Bonds:
0
Ring Count:
4
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.8571 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006291
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cycloamphilectane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.