Resiniferatoxin
[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate
Molecular Identity
Resiniferatoxin
[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate
PubChem CID: 5702546
Resiniferatoxin is a heteropentacyclic compound found in Euphorbia poissonii with molecular formula C37H40O9. It is an agonist of the transient receptor potential cation channel subfamily V member 1 (TrpV1). It has a role as a TRPV1 agonist, an analgesic, a neurotoxin and a plant metabolite. It is a tertiary alpha-hydroxy ketone, a diterpenoid, a monomethoxybenzene, a carboxylic ester, a member of phenols, an organic heteropentacyclic compound, an enone and an ortho ester.
2D Structure
Properties
C37H40O9
Molecular Formula
628.70
Molecular Weight
g/mol
628.2672
Exact Mass
Da
4.5
XLogP
Drug-like (Lipinski: < 5)
121
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
9
H-Bond Acceptors
1330
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Resiniferatoxin57444-62-9Reciniferatoxin(+)-resiniferatoxinLopainMtx-071A5O6P1UL4IMTX-71DTXSID00894764CHEBI:88096,7-Deepoxy-6,7-didehydro-5-deoxy-21-dephenyl-21-(phenylmethyl)daphnetoxin 20-(3-hydroxy-5-methoxybenzeneacetate)Benzeneacetic acid, 4-hydroxy-3-methoxy-, ((2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-3a,3b,6,6a,9a,10,11,11a-octahydro-6a-hydroxy-8,10-dimethyl-11a-(1-methylethenyl)-7-oxo-2-(phenylmethyl)-7H-2,9b-epoxyazuleno(5,4-e)-1,3-benzodioxol-5-yl)methyl ester[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetateRTX diterpeneNeuroclastin
Data from PubChem (NCBI)
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