SCS-C005811

ent-atisane-3β,16α-diol

Pathway: Terpenoids Superclass: Diterpenoids Class: Atisane 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

306.5 Da

Threshold ≤ 500

ALogP

4.14

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H34O2

Molecular Weight:

306.4900 Da

SMILES:

CC1(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@@]13CC[C@@H](C[C@H]12)[C@@](C)(O)C3

InChIKey:

                        ISWKVGZRDOOKMD-JTBPYRKJSA-N
                        
                    

InChI:

InChI=1S/C20H34O2/c1-17(2)14-6-10-20-9-5-13(19(4,22)12-20)11-15(20)18(14,3)8-7-16(17)21/h13-16,21-22H,5-12H2,1-4H3/t13-,14+,15-,16+,18+,19-,20+/m0/s1

Calculated Properties

ALogP:

4.141 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

1.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005811

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Atisane 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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