SCS-C005799
Excoaglolide A
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Pimarane and Isopimarane 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
334.5 Da
Threshold ≤ 500
ALogP
2.99
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H30O4
Molecular Weight:
334.4560 Da
SMILES:
C=C[C@@]1(C)C=C2CC[C@H](C(C)(C)O)[C@@]3(C)C[C@@H](O)C(=O)O[C@@H](C1)[C@H]23
InChIKey:
MKAVYWVQCZANLC-LWFIEOFISA-N
InChI:
InChI=1S/C20H30O4/c1-6-19(4)9-12-7-8-15(18(2,3)23)20(5)10-13(21)17(22)24-14(11-19)16(12)20/h6,9,13-16,21,23H,1,7-8,10-11H2,2-5H3/t13-,14+,15-,16+,19+,20-/m1/s1
Calculated Properties
ALogP:
2.989 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
3
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.7500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005799
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Pimarane and Isopimarane 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 | IC50 | NO inhibition | 9.4 μM | 10.1016/j.phytochem.2025.114440 Phytochemistry |
| Anti-inflammatory | inhibition | NO inhibition | IC50 = 9.4 μM (NO inhibition) | 10.1016/j.phytochem.2025.114440 Phytochemistry |