SCS-C005807
Excoaglolide I
Pathway: Terpenoids
Superclass: 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
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
346.5 Da
Threshold ≤ 500
ALogP
4.49
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:
C22H34O3
Molecular Weight:
346.5110 Da
SMILES:
C=C(C)[C@H]1CC[C@]23C[C@@H]4C[C@](O)(C2)[C@@H]4C[C@H]3[C@]1(C)CCCC(=O)OC
InChIKey:
YSNMEXIEJJZDIS-BZHQQEMQSA-N
InChI:
InChI=1S/C22H34O3/c1-14(2)16-7-9-21-11-15-12-22(24,13-21)17(15)10-18(21)20(16,3)8-5-6-19(23)25-4/h15-18,24H,1,5-13H2,2-4H3/t15-,16-,17-,18+,20-,21+,22+/m1/s1
Calculated Properties
ALogP:
4.489 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
5
Ring Count:
6
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.8636 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005807
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
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 |