SCS-C001896
Lobolone A
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Lobane 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
260.4 Da
Threshold ≤ 500
ALogP
4.04
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H24O2
Molecular Weight:
260.3770 Da
SMILES:
C=C[C@@]1(C)CC[C@H]([C@]2(C)C=CC(=O)O2)C[C@@H]1C(=C)C
InChIKey:
JNZBJJBSMFMCRU-FSDCSDTHSA-N
InChI:
InChI=1S/C17H24O2/c1-6-16(4)9-7-13(11-14(16)12(2)3)17(5)10-8-15(18)19-17/h6,8,10,13-14H,1-2,7,9,11H2,3-5H3/t13-,14+,16-,17-/m0/s1
Calculated Properties
ALogP:
4.043 lipophilicity
TPSA:
26.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
3
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.5882 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001896
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Lobane 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 | — | K562, NCI-H446/EP, NCI-H446, ASPC-1, MDA-MB-231 human cancer cell lines | > 30.0 μM | 10.1016/j.molstruc.2025.142793 Journal of Molecular Structure |