veratridine   

GtoPdb Ligand ID: 2626

Synonyms: 3-veratroylveracevine | veratrine
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 6
Rotatable bonds 5
Topological polar surface area 178.61
Molecular weight 673.35
XLogP 2.44
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(cc1OC)C(=O)OC1CCC2(C3C1(O)OC12CC2(C(C1CC3)(O)CC(C1(C2CN2CC(C)CCC2C1(C)O)O)O)O)C
Isomeric SMILES COc1ccc(cc1OC)C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O)O[C@]12C[C@@]2([C@@]([C@@H]1CC3)(O)C[C@@H]([C@]1([C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)O)O)O)C
InChI InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36-/m0/s1
InChI Key FVECELJHCSPHKY-YFUMOZOISA-N
Classification
Compound class Natural product or derivative
Synonyms
3-veratroylveracevine | veratrine
Database Links
BindingDB Ligand 50158389
CAS Registry No. 71-62-5 (source: Scifinder)
ChEBI CHEBI:28051
ChEMBL Ligand CHEMBL439496
GtoPdb PubChem SID 135652724
PubChem CID 6280
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Tocris
Veratridine
Cat. No. 2918