SCS-C001787
10-isothiocyanato-4-cadinene
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Cadinane 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
Phyllidiella pustulosa
(nudibranch)
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
277.5 Da
Threshold ≤ 500
ALogP
4.10
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H27NS
Molecular Weight:
277.4770 Da
SMILES:
CC1=C[C@@H]2[C@H]([CH][C@@](C)(C=[N+]=[S-])CC[C@@H]2C(C)C)CC1
InChIKey:
KIRVKAASLAXURK-HZMVEIRTSA-N
InChI:
InChI=1S/C17H27NS/c1-12(2)15-7-8-17(4,11-18-19)10-14-6-5-13(3)9-16(14)15/h9-12,14-16H,5-8H2,1-4H3/t14-,15+,16+,17-/m0/s1
Calculated Properties
ALogP:
4.104 lipophilicity
TPSA:
14.10 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
1
Rotatable Bonds:
2
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.7647 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001787
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Cadinane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.