SCS-C001631
lobophytolin J
Pathway: Terpenoids
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 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
3.59
Threshold ≤ 5
H-Bond Donors
3
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:
CC(C)=C/C=C/[C@](C)(O)[C@H]1CC[C@](C)(O)[C@@H]2CC[C@@](C)(O)[C@@H]2C1
InChIKey:
XHEJEOFSJSUEFY-KDZJCZFKSA-N
InChI:
InChI=1S/C20H34O3/c1-14(2)7-6-10-18(3,21)15-8-11-19(4,22)16-9-12-20(5,23)17(16)13-15/h6-7,10,15-17,21-23H,8-9,11-13H2,1-5H3/b10-6+/t15-,16+,17+,18-,19-,20+/m0/s1
Calculated Properties
ALogP:
3.588 lipophilicity
TPSA:
60.69 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
2
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001631
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
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 | 26.85 ± 19.97 μM | 10.1016/j.bioorg.2020.104223 Bioorganic Chemistry |