thapsigargin

Ligand Id: 5351
Ligand name thapsigargin

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 12
Hydrogen bond donors 2
Rotatable bonds 17
Topological polar surface area 171.96
Molecular weight 650.33
XLogP 5.1
No. Lipinski's rules broken 3

Molecular properties generated using the CDK


Classification
Compound class Natural product or derivative
IUPAC Name
(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl octanoate
Database Links
CAS Registry No. 67526-95-8
ChEBI CHEBI:9516
PubChem CID 446378
Search Google for chemical match using the InChIKey IXFPJGBNCFXKPI-FSIHEZPISA-N
Search Google for chemicals with the same backbone IXFPJGBNCFXKPI
Wikipedia Thapsigargin