compound 5 [PMID: 10869194]

Ligand id: 8843

Name: compound 5 [PMID: 10869194]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 94.83
Molecular weight 602.4
XLogP 9.88
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Natural product or derivative
IUPAC Name
(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Database Links
ChEMBL Ligand CHEMBL503874
GtoPdb PubChem SID 252827500
PubChem CID 44583698
Search Google for chemical match using the InChIKey NOTLGMDYQMIWNO-ZBFFZJPBSA-N
Search Google for chemicals with the same backbone NOTLGMDYQMIWNO
Search UniChem for chemical match using the InChIKey NOTLGMDYQMIWNO-ZBFFZJPBSA-N
Search UniChem for chemicals with the same backbone NOTLGMDYQMIWNO
Comments
Compound 5 is a pentacyclic triterpene ester isolated from Uncaria rhynchophylla, a plant used in traditional medicine by various indigenous cultures. Compound 5 is reported to inhibit phospholipase C-gamma 1 (PLCG1) [1].