salvinorin A   Click here for help

GtoPdb Ligand ID: 1666

Synonyms: divinorin A
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 109.11
Molecular weight 432.18
XLogP 2.3
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)C1CC(OC(=O)C)C(=O)C2C1(C)CCC1C2(C)CC(OC1=O)c1cocc1
Isomeric SMILES COC(=O)[C@@H]1C[C@H](OC(=O)C)C(=O)[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)C[C@H](OC1=O)c1cocc1
InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
InChI Key OBSYBRPAKCASQB-AGQYDFLVSA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-furan-3-yl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
Synonyms Click here for help
divinorin A
Database Links Click here for help
BindingDB Ligand 50159165
CAS Registry No. 83729-01-5 (source: Scifinder)
ChEBI CHEBI:67900
ChEMBL Ligand CHEMBL445332
GtoPdb PubChem SID 135652714
PubChem CID 128563
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Wikipedia Salvinorin_A

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Tocris
Salvinorin A
Cat. No. 2134