SCS-C001794
7-isocyano-7,8-dihydro-α-bisabolene
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Bisabolane 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)
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
231.4 Da
Threshold ≤ 500
ALogP
5.16
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
0
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C16H25N
Molecular Weight:
231.3830 Da
SMILES:
[C-]#[N+][C@@](C)(CCC=C(C)C)[C@H]1CC=C(C)CC1
InChIKey:
CSKXFQOQKCBFIG-HOTGVXAUSA-N
InChI:
InChI=1S/C16H25N/c1-13(2)7-6-12-16(4,17-5)15-10-8-14(3)9-11-15/h7-8,15H,6,9-12H2,1-4H3/t15-,16-/m0/s1
Calculated Properties
ALogP:
5.157 lipophilicity
TPSA:
4.36 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
0
Rotatable Bonds:
4
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.6875 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001794
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Bisabolane sesquiterpenoids
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 | 0.5 μM | 10.3390/md17010056 Marine Drugs |