SCS-C005808

Excoaglolide J

Pathway: Terpenoids Superclass: Diterpenoids Class: Labdane diterpenoids

Chemical Structure

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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

372.9 Da

Threshold ≤ 500

ALogP

3.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H33ClO4

Molecular Weight:

372.9330 Da

SMILES:

CC1(C)[C@H](O)C(=O)C[C@]2(C)[C@@H]1CC[C@]1(C)O[C@@](C)([C@@H](O)CCl)CC[C@@H]21

InChIKey:

                        FFKPIQDNSJOBRY-AZFOIECZSA-N
                        
                    

InChI:

InChI=1S/C20H33ClO4/c1-17(2)13-6-8-19(4)14(18(13,3)10-12(22)16(17)24)7-9-20(5,25-19)15(23)11-21/h13-16,23-24H,6-11H2,1-5H3/t13-,14+,15+,16-,18-,19+,20-/m1/s1

Calculated Properties

ALogP:

3.306 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.9500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005808

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Labdane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

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

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