SCS-C007825
sanyagunin D
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
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
274.4 Da
Threshold ≤ 500
ALogP
3.63
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H22O3
Molecular Weight:
274.3600 Da
SMILES:
CC(=O)OCC1=C[C@H]2Cc3occc3C(C)(C)[C@@H]2CC1
InChIKey:
HYWTTYKMMKXEIJ-UONOGXRCSA-N
InChI:
InChI=1S/C17H22O3/c1-11(18)20-10-12-4-5-14-13(8-12)9-16-15(6-7-19-16)17(14,2)3/h6-8,13-14H,4-5,9-10H2,1-3H3/t13-,14+/m0/s1
Calculated Properties
ALogP:
3.629 lipophilicity
TPSA:
39.44 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
3
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.5882 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007825
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
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 | minimum inhibitory concentration | Streptococcus parauberis KSP28 | > 12.5 μg/mL | 10.1002/chem.202203858 Chemistry – A European Journal |