SCS-C001900
Xishaklyane K
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Sphenolobane diterpenoids
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
Lobophytum catalai
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Lobophytum
Species
Lobophytum catalai
Xisha Islands
· -20m
· 112°1′E,16°20′N
DOI:
10.1016/j.molstruc.2025.142793
· Journal of Molecular Structure
Drug-likeness (Lipinski Ro5)
Molecular Weight
288.5 Da
Threshold ≤ 500
ALogP
5.42
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C20H32O
Molecular Weight:
288.4750 Da
SMILES:
C=C1CCC[C@@]2(C)CC[C@@H](/C(C)=C/C=C/C(C)(C)O)C[C@H]12
InChIKey:
VGVBCHZWSHUBLW-FFFLPGAGSA-N
InChI:
InChI=1S/C20H32O/c1-15(8-6-11-19(3,4)21)17-10-13-20(5)12-7-9-16(2)18(20)14-17/h6,8,11,17-18,21H,2,7,9-10,12-14H2,1,3-5H3/b11-6+,15-8+/t17-,18-,20+/m1/s1
Calculated Properties
ALogP:
5.423 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
3
Ring Count:
2
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.7000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001900
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Sphenolobane diterpenoids
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 | — | — | No reported cytotoxicity | 10.1016/j.molstruc.2025.142793 Journal of Molecular Structure |