SCS-C001797
9-thiocyanatopupukeanane isomers
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Isodaucane 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
Phyllidia coelestis
(nudibranch)
Original source name: Phyllidiella pustulosa; Phyllidia coelestis
Kingdom
Metazoa
Phylum
Mollusca
Class
Gastropoda
Order
Nudibranchia
Family
Phyllidiidae
Genus
Phyllidia
Species
Phyllidia coelestis
Xidao Island
· -15-20 m
DOI:
10.3390/md17010056
· Marine Drugs
Phyllidiella pustulosa
(nudibranch)
Original source name: Phyllidiella pustulosa; Phyllidia coelestis
Kingdom
Metazoa
Phylum
Mollusca
Class
Gastropoda
Order
Nudibranchia
Family
Phyllidiidae
Genus
Phyllidiella
Species
Phyllidiella pustulosa
Xidao Island
· -15-20 m
DOI:
10.3390/md17010056
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
263.4 Da
Threshold ≤ 500
ALogP
4.58
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:
C16H25NS
Molecular Weight:
263.4500 Da
SMILES:
CC(C)C1C[C@]2(C)C[C@@]3(C)CC1[C@@H]2C[C@@H]3N=C=S
InChIKey:
JZBHMZIHBLJLJF-RRLUZQOSSA-N
InChI:
InChI=1S/C16H25NS/c1-10(2)11-6-15(3)8-16(4)7-12(11)13(15)5-14(16)17-9-18/h10-14H,5-8H2,1-4H3/t11?,12?,13-,14-,15+,16+/m0/s1
Calculated Properties
ALogP:
4.576 lipophilicity
TPSA:
12.36 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
2
Ring Count:
4
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.9375 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001797
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Isodaucane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.