SCS-C007824
sanyagunin B
Pathway: Terpenoids
Superclass: 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
Hexabranchus sanguineus
(NA)
Kingdom
Metazoa
Phylum
Mollusca
Class
Gastropoda
Order
Nudibranchia
Family
Hexabranchidae
Genus
Hexabranchus
Species
Hexabranchus sanguineus
South China Sea
DOI:
10.1002/chem.202203858
· Chemistry – A European Journal
Drug-likeness (Lipinski Ro5)
Molecular Weight
249.4 Da
Threshold ≤ 500
ALogP
3.98
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H27NO
Molecular Weight:
249.3980 Da
SMILES:
C=C(CCC=C(C)C)[C@H]1CC[C@](C)(NC=O)CC1
InChIKey:
VXWMIBACUKIENE-WKILWMFISA-N
InChI:
InChI=1S/C16H27NO/c1-13(2)6-5-7-14(3)15-8-10-16(4,11-9-15)17-12-18/h6,12,15H,3,5,7-11H2,1-2,4H3,(H,17,18)/t15-,16-
Calculated Properties
ALogP:
3.984 lipophilicity
TPSA:
29.10 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
6
Ring Count:
1
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.6875 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007824
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
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 |
|---|---|---|---|---|
| Antibacterial | MIC | Streptococcus parauberis KSP28 | 12.5 μg/mL | 10.1002/chem.202203858 Chemistry – A European Journal |
| Antibacterial | MIC | Streptococcus parauberis SPOF3K | 12.5 μg/mL | 10.1002/chem.202203858 Chemistry – A European Journal |
| Antibacterial | MIC | Photobacterium damselae FP2244 | 12.5 μg/mL | 10.1002/chem.202203858 Chemistry – A European Journal |