SCS-C002533
methyl-4,5-epoxycaryophyllen-13-oate
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Xeniaphyllane 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
Sinularia sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
NA
Xisha Islands
Studies on secondary metabolites of sesquiterpenoids from a Xisha soft coral Sinularia sp.
Drug-likeness (Lipinski Ro5)
Molecular Weight
264.2 Da
Threshold ≤ 500
ALogP
3.09
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H24O3
Molecular Weight:
264.1700 Da
SMILES:
C=C1CCC2OC2(C)CCC2C1CC2(C)C(=O)OC
InChIKey:
IPTFNKWEUGPSTE-UHFFFAOYSA-N
InChI:
InChI=1S/C16H24O3/c1-10-5-6-13-16(3,19-13)8-7-12-11(10)9-15(12,2)14(17)18-4/h11-13H,1,5-9H2,2-4H3
Calculated Properties
ALogP:
3.090 lipophilicity
TPSA:
38.83 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8125 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002533
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Xeniaphyllane 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 |
|---|---|---|---|---|
| Anti-inflammatory | inhibition_percent | zebrafish | 17.46 % | — |