SCS-C005810
agallochin D
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
302.5 Da
Threshold ≤ 500
ALogP
4.29
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H30O2
Molecular Weight:
302.4580 Da
SMILES:
C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2[C@H](O)C1
InChIKey:
FRQWGBOUKABOHN-FWUZGWGZSA-N
InChI:
InChI=1S/C20H30O2/c1-6-19(4)11-13-7-8-15-18(2,3)16(22)9-10-20(15,5)17(13)14(21)12-19/h6,11,14-15,17,21H,1,7-10,12H2,2-5H3/t14-,15-,17+,19+,20-/m1/s1
Calculated Properties
ALogP:
4.291 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.7500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005810
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 | 13.5 μM | 10.1016/j.phytochem.2025.114440 Phytochemistry |
| Anti-inflammatory | inhibition | NO | IC50 = 13.5 μM (NO inhibition) | 10.1016/j.phytochem.2025.114440 Phytochemistry |