SCS-C000999

agallochaol P

Pathway: Terpenoids Superclass: Diterpenoids Class: Kaurane and Phyllocladane 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

Beibu Gulf

DOI: 10.1016/j.phytochem.2010.08.011 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

318.5 Da

Threshold ≤ 500

ALogP

3.10

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H30O3

Molecular Weight:

318.4570 Da

SMILES:

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

InChIKey:

                        YFHIETKMBHOJPE-CDOYLBHLSA-N
                        
                    

InChI:

InChI=1S/C20H30O3/c1-18(2)15-6-7-20-8-12(13(9-20)11-21)4-5-16(20)19(15,3)10-14(22)17(18)23/h9,12,15-17,21,23H,4-8,10-11H2,1-3H3/t12-,15-,16+,17-,19-,20+/m1/s1

Calculated Properties

ALogP:

3.098 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000999

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Kaurane and Phyllocladane 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_percent	NF-κB, AP-1	> 40.0 %	10.1016/j.phytochem.2010.08.011 Phytochemistry

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