SCS-C007148
spatane diterpenoid enantiomer 6
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
Sinularia nanolobata
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia nanolobata
South China Sea
DOI:
10.1016/j.bioorg.2025.109413
· Bioorganic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
276.4 Da
Threshold ≤ 500
ALogP
3.59
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:
C17H24O3
Molecular Weight:
276.3760 Da
SMILES:
CC(C)(C)C1=CC=C(C(C)(C)C)[C@@]2(CCC(=O)O2)C1=O
InChIKey:
HZPSEFVGOUYBNN-KRWDZBQOSA-N
InChI:
InChI=1S/C17H24O3/c1-15(2,3)11-7-8-12(16(4,5)6)17(14(11)19)10-9-13(18)20-17/h7-8H,9-10H2,1-6H3/t17-/m0/s1
Calculated Properties
ALogP:
3.590 lipophilicity
TPSA:
43.37 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
2
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.6471 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007148
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 | IC?? | HT-29 human colon cancer cell line | 17.29–18.07 μM | 10.1016/j.bioorg.2025.109413 Bioorganic Chemistry |