SCS-C005801
Excoaglolide C
Pathway: Terpenoids
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
Excoecaria agallocha
(mangrove plant)
Original source name: Excoecaria agallocha L.
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Malpighiales
Family
Euphorbiaceae
Genus
Excoecaria
Species
Excoecaria agallocha
Wenchang
DOI:
10.1016/j.phytochem.2025.114440
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
404.5 Da
Threshold ≤ 500
ALogP
4.80
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C24H36O5
Molecular Weight:
404.5470 Da
SMILES:
C=C[C@]1(C)CC(=O)C2=C(CC[C@H](C(C)(C)CC(=O)OC)[C@@]2(C)CCC(=O)OC)C1
InChIKey:
VKQLKDMBODHJAZ-PUZWTLIVSA-N
InChI:
InChI=1S/C24H36O5/c1-8-23(4)13-16-9-10-18(22(2,3)15-20(27)29-7)24(5,12-11-19(26)28-6)21(16)17(25)14-23/h8,18H,1,9-15H2,2-7H3/t18-,23+,24-/m1/s1
Calculated Properties
ALogP:
4.797 lipophilicity
TPSA:
69.67 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
5
Rotatable Bonds:
7
Ring Count:
2
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.7083 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005801
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 |
|---|---|---|---|---|
| Anti-inflammatory | inhibition | NO | inhibition in LPS-induced BV-2 microglial cells | 10.1016/j.phytochem.2025.114440 Phytochemistry |