SCS-C001898
Lobolone C
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Xenicane diterpenoids
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
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
304.5 Da
Threshold ≤ 500
ALogP
4.39
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:
C20H32O2
Molecular Weight:
304.4740 Da
SMILES:
C=C1CC[C@@H](O)[C@@]2(C)CC[C@H]1C[C@@H]2/C(C)=C/C=C/C(C)(C)O
InChIKey:
WPJVVGBNUNQYOF-KSJYUPOESA-N
InChI:
InChI=1S/C20H32O2/c1-14-8-9-18(21)20(5)12-10-16(14)13-17(20)15(2)7-6-11-19(3,4)22/h6-7,11,16-18,21-22H,1,8-10,12-13H2,2-5H3/b11-6+,15-7+/t16-,17+,18+,20-/m0/s1
Calculated Properties
ALogP:
4.393 lipophilicity
TPSA:
40.46 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
3
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.7000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001898
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Xenicane 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 | — | IC?? | 5.8 ± 0.29 μM | 10.1016/j.molstruc.2025.142793 Journal of Molecular Structure |
| Antitumor | — | ASPC-1, MDA-MB-231 | > 30.0 μM | 10.1016/j.molstruc.2025.142793 Journal of Molecular Structure |