SCS-C007147
spatane-type diterpenoid 5
Pathway: Terpenoids
Chemical Structure
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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
306.5 Da
Threshold ≤ 500
ALogP
4.16
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H34O2
Molecular Weight:
306.4900 Da
SMILES:
C=C1CC[C@H]2[C@@H]1[C@@H]1[C@@H]([C@H](C)CC[C@H](O)C(C)(C)O)CC[C@]12C
InChIKey:
WZFHWUVRPGMNND-REVLBLIHSA-N
InChI:
InChI=1S/C20H34O2/c1-12(7-9-16(21)19(3,4)22)14-10-11-20(5)15-8-6-13(2)17(15)18(14)20/h12,14-18,21-22H,2,6-11H2,1,3-5H3/t12-,14-,15+,16+,17-,18+,20+/m1/s1
Calculated Properties
ALogP:
4.163 lipophilicity
TPSA:
40.46 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
5
Ring Count:
3
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.9000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007147
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 | MDA-MB-231 cells | 4.58–5.94 μM | 10.1016/j.bioorg.2025.109413 Bioorganic Chemistry |
| Antitumor | IC50 | HT-29 cells | 1.39–4.35 μM | 10.1016/j.bioorg.2025.109413 Bioorganic Chemistry |
| Cellular modulation | — | HT-29 cells | — Structured numeric value is not available in this record; see the primary reference. | 10.1016/j.bioorg.2025.109413 Bioorganic Chemistry |
| Cellular modulation | — | HT-29 cells | promoted apoptosis through elevation of intracellular reactive oxygen species (ROS) and reduction of mitochondrial membrane potential | 10.1016/j.bioorg.2025.109413 Bioorganic Chemistry |
| Receptor / Signaling modulation | — | c-MET | — Structured numeric value is not available in this record; see the primary reference. | 10.1016/j.bioorg.2025.109413 Bioorganic Chemistry |