SCS-C005813

ent-12-oxo-2,3-secobeyer-15-ene-2,3-dioic acid

Pathway: Terpenoids Superclass: Diterpenoids Class: Beyerane diterpenoids

Chemical Structure

Structure of ent-12-oxo-2,3-secobeyer-15-ene-2,3-dioic acid

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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

404.5 Da

Threshold ≤ 500

ALogP

4.49

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H36O5

Molecular Weight:

404.5470 Da

SMILES:

COC(=O)CC[C@]1(C)[C@@H](C(C)(C)CC(=O)OC)CC[C@]23C=C[C@](C)(C2)C(=O)C[C@H]31

InChIKey:

                        FAMQEBRDSGDTOL-BKOZITRISA-N
                        
                    

InChI:

InChI=1S/C24H36O5/c1-21(2,14-20(27)29-6)16-7-10-24-12-11-22(3,15-24)18(25)13-17(24)23(16,4)9-8-19(26)28-5/h11-12,16-17H,7-10,13-15H2,1-6H3/t16-,17+,22-,23-,24+/m1/s1

Calculated Properties

ALogP:

4.487 lipophilicity

TPSA:

69.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7917 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005813

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Beyerane 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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