CHEMICAL AND PHYSICAL PROPERTIES
| Collision Cross Section | 168.7 Ų [M+Na]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
|---|
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Skull and Crossbones Acute Toxicity GHS06 |
| GHS Hazard Statements |
H300:Acute toxicity,oral |
COMPUTED DESCRIPTORS
| Molecular Weight | 292.28 g/mol |
|---|---|
| XLogP3 | 0.5 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 1 |
| Exact Mass | 292.09468823 g/mol |
| Monoisotopic Mass | 292.09468823 g/mol |
| Topological Polar Surface Area | 85.4 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 642 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 8 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Picrotoxinin is a picrotoxane sesquiterpenoid that is 3a,4,5,6,7,7a-hexahydro-1H-indene-3,7-dicarboxylic acid which is substituted at positions 3a, 6, and 7a by methyl, isopropenyl, and hydroxy groups, respectively; in which the double bond at position 2-3 has been epoxidised; and in which the carboxy groups at positions 3 and 7 have undergone gamma-lactone formation by O-alkylation to positions 4 and 5, respectively. A component of picrotoxin. It has a role as a plant metabolite, a GABA antagonist and a serotonergic antagonist. It is an organic heteropentacyclic compound, an epoxide, a tertiary alcohol, a gamma-lactone and a picrotoxane sesquiterpenoid.