Molecular Identity
Cantharidin
(1S,2R,6S,7R)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID: 5944
Cantharidin is a monoterpenoid with an epoxy-bridged cyclic dicarboxylic anhydride structure secreted by many species of blister beetle, and most notably by the Spanish fly, Lytta vesicatoria. Natural toxin inhibitor of protein phosphatases 1 and 2A. It has a role as a herbicide and an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor. It is a monoterpenoid and a cyclic dicarboxylic anhydride.
2D Structure
Properties
C10H12O4
Molecular Formula
196.20
Molecular Weight
g/mol
196.0736
Exact Mass
Da
0.6
XLogP
Drug-like (Lipinski: < 5)
52.6
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
4
H-Bond Acceptors
318
Complexity
SMILES
Canonical SMILES
SMILES: CC12C3CCC(C1(C(=O)OC2=O)C)O3Isomeric SMILES
SMILES: C[C@@]12[C@H]3CC[C@@H]([C@@]1(C(=O)OC2=O)C)O3Synonyms(20)
cantharidinCantharoneCANTHARIDINE56-25-7Cantharides camphorKantaridinKantharidinCantaridinaCantharidinum1,2-Dimethyl-3,6-epoxyperhydrophthalic anhydrideexo-1,2-cis-Dimethyl-3,6-epoxyhexahydrophthalic anhydride(3ar,4s,7r,7as)-3a,7a-dimethylhexahydro-4,7-epoxy-2-benzofuran-1,3-dioneIGL471WQ8PNSC-61805YCANTH
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Cantharidin
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