batrachotoxin   Click here for help

GtoPdb Ligand ID: 2619

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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 104.25
Molecular weight 538.3
XLogP 1.5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCOC23C(C1)(CC(O)C14C3=CCC3C4(C)CCC(O1)(O)C3)C(=CC2)C(OC(=O)c1c(C)c[nH]c1C)C
Isomeric SMILES CN1CCO[C@@]23[C@](C1)(C[C@@H](O)[C@]14C3=CC[C@H]3[C@]4(C)CC[C@](O1)(O)C3)C(=CC2)[C@@H](OC(=O)c1c(C)c[nH]c1C)C
InChI InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20-,21+,24+,27-,28-,29+,30-,31-/m0/s1
InChI Key ISNYUQWBWALXEY-OMIQOYQYSA-N
Classification Click here for help
Compound class Natural product or derivative
Database Links Click here for help
CAS Registry No. 23509-16-2 (source: Scifinder)
GtoPdb PubChem SID 135652668
PubChem CID 6324647
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Wikipedia Batrachotoxin