SCS-C001624
lobophytolin C
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane 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 sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Lobophytum
Species
NA
Xisha Islands
· -20m
DOI:
10.1016/j.bioorg.2020.104223
· Bioorganic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
322.5 Da
Threshold ≤ 500
ALogP
4.14
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H34O3
Molecular Weight:
322.4890 Da
SMILES:
C/C1=C\[C@H](O)C[C@@]2(C)OC(C)(C)[C@H](CC/C(C)=C/CC1)C[C@@H]2O
InChIKey:
HRRREMYXMOWALK-HHTLPXFHSA-N
InChI:
InChI=1S/C20H34O3/c1-14-7-6-8-15(2)11-17(21)13-20(5)18(22)12-16(10-9-14)19(3,4)23-20/h7,11,16-18,21-22H,6,8-10,12-13H2,1-5H3/b14-7+,15-11+/t16-,17+,18+,20-/m1/s1
Calculated Properties
ALogP:
4.139 lipophilicity
TPSA:
49.69 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001624
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane 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 | IC50 | SNU-398 | 42.54 ± 6.26 μM | 10.1016/j.bioorg.2020.104223 Bioorganic Chemistry |