SCS-C001899
13,15-Epoxylobo-8,10,16-trien-18-ol
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Dolastane 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
4.41
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H30O2
Molecular Weight:
304.4702 Da
SMILES:
[2H][C@@]1(C2(C)OC2/C=C/C(C)(C)O)CC[C@]2(C)C=CC=C(C)[C@@]2([2H])C1
InChIKey:
PHHCJCIMZMHEHM-KKSTVIFXSA-N
InChI:
InChI=1S/C20H30O2/c1-14-7-6-10-19(4)12-8-15(13-16(14)19)20(5)17(22-20)9-11-18(2,3)21/h6-7,9-11,15-17,21H,8,12-13H2,1-5H3/b11-9+/t15-,16-,17?,19+,20?/m1/s1/i15D,16D
Calculated Properties
ALogP:
4.410 lipophilicity
TPSA:
32.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
3
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.7000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001899
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Dolastane 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 |