SCS-C005842

agallochanin acid B

Pathway: Terpenoids Superclass: Diterpenoids Class: Norlabdane diterpenoids

Chemical Structure

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Download: SDF SMILES

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: 10.6023/cjoc202404024 · Chinese Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

280.4 Da

Threshold ≤ 500

ALogP

3.32

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H24O4

Molecular Weight:

280.3640 Da

SMILES:

C=C1CC[C@H]2[C@@](C)(CCC[C@]2(C)C(=O)O)[C@@H]1CC(=O)O

InChIKey:

                        PWMWTNKJRHUMOB-KNPMLCFXSA-N
                        
                    

InChI:

InChI=1S/C16H24O4/c1-10-5-6-12-15(2,11(10)9-13(17)18)7-4-8-16(12,3)14(19)20/h11-12H,1,4-9H2,2-3H3,(H,17,18)(H,19,20)/t11-,12+,15+,16+/m1/s1

Calculated Properties

ALogP:

3.325 lipophilicity

TPSA:

74.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005842

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Norlabdane 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 production in LPS-induced BV-2 microglial cells	inhibition of NO production in LPS-induced BV-2 microglial cells)	10.6023/cjoc202404024 Chinese Journal of Organic Chemistry

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