SCS-C005800

Excoaglolide B

Pathway: Terpenoids Superclass: Diterpenoids Class: Pimarane and Isopimarane 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

332.4 Da

Threshold ≤ 500

ALogP

3.67

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H28O4

Molecular Weight:

332.4400 Da

SMILES:

C=C[C@@]1(C)C=C2CC[C@H](C(C)(C)C(=O)OC)[C@H]3CC(=O)O[C@@H](C1)[C@H]23

InChIKey:

                        KLPYIDUDJXLEBU-OHEBNITISA-N
                        
                    

InChI:

InChI=1S/C20H28O4/c1-6-20(4)10-12-7-8-14(19(2,3)18(22)23-5)13-9-16(21)24-15(11-20)17(12)13/h6,10,13-15,17H,1,7-9,11H2,2-5H3/t13-,14+,15+,17-,20+/m1/s1

Calculated Properties

ALogP:

3.666 lipophilicity

TPSA:

52.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005800

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Pimarane and Isopimarane 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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