SCS-C001793
theonellin isothiocyanate
Pathway: Terpenoids
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
Xidao Island
· -15-20 m
DOI:
10.3390/md17010056
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
263.4 Da
Threshold ≤ 500
ALogP
5.20
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C16H25NS
Molecular Weight:
263.4000 Da
SMILES:
C/C(=C\C=C\C(C)C)C1CCC(C)(N=C=S)CC1
InChIKey:
ODKXKBHVDFQUQQ-AVJLEEFCSA-N
InChI:
InChI=1S/C16H25NS/c1-13(2)6-5-7-14(3)15-8-10-16(4,11-9-15)17-12-18/h5-7,13,15H,8-11H2,1-4H3/b6-5+,14-7+
Calculated Properties
ALogP:
5.197 lipophilicity
TPSA:
12.36 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
4
Ring Count:
1
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.6875 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001793
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antitumor | IC50 | human cancer cell line SNU-398 | 2.15 μM | 10.3390/md17010056 Marine Drugs |