SCS-C002375
oculatolide
Pathway: Terpenoids
Superclass: Sesterterpenoids | Diterpenoids
Class: Cyclophytane diterpenoids | Monocarbocyclic sesterterpenoids
Glycoside
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
Sinularia sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
NA
Ximao Island
· -20m
Master's thesis, 2025.
Drug-likeness (Lipinski Ro5)
Molecular Weight
318.4 Da
Threshold ≤ 500
ALogP
4.68
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H30O3
Molecular Weight:
318.4000 Da
SMILES:
CC1=CCC[C@H](C)[C@]1(C)CC/C(C)=C/CCC1=CC(=O)OC1O
InChIKey:
BYJYGZSPMBBOKE-AJEPPRNNSA-N
InChI:
InChI=1S/C20H30O3/c1-14(7-5-10-17-13-18(21)23-19(17)22)11-12-20(4)15(2)8-6-9-16(20)3/h7-8,13,16,19,22H,5-6,9-12H2,1-4H3/b14-7+/t16-,19?,20+/m0/s1
Calculated Properties
ALogP:
4.677 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
6
Ring Count:
2
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.6500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002375
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesterterpenoids
Diterpenoids
NPClassifier Class:
Cyclophytane diterpenoids
Monocarbocyclic sesterterpenoids
Glycoside:
Yes
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 | MV-4-11,Hep3B,HepG2,A549,LX-2 cells | 7.65 μM | — |
| Antitumor | IC50 | MV-4-11,Hep3B,HepG2,A549,LX-2 cells | 28.7 μM | — |
| Antitumor | IC50 | MV-4-11,Hep3B,HepG2,A549,LX-2 cells | 31.68 μM | — |
| Antitumor | IC50 | MV-4-11,Hep3B,HepG2,A549,LX-2 cells | 29.03 μM | — |
| Antitumor | IC50 | MV-4-11,Hep3B,HepG2,A549,LX-2 cells | 12.56 μM | — |