Summary

IMPPAT Phytochemical identifier: IMPHY011302

Phytochemical name: Veratridine

Synonymous chemical names:
veratridine, veratrine

External chemical identifiers:
CID:6280, ChEMBL:CHEMBL439496, ChEBI:28051, ZINC:ZINC000065731559, FDASRS:M4BNP1KR7W, SureChEMBL:SCHEMBL50074, MolPort-006-110-193

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Chemical structure information

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

InChIKey:
FVECELJHCSPHKY-YFUMOZOISA-N

DeepSMILES:
COcccccc6OC))))C=O)O[C@H]CC[C@][C@H][C@]6O)O[C@@]5C[C@@][C@@][C@@H]5CC%10)))O)C[C@@H][C@][C@H]6CNC[C@@H]C)CC[C@H]6[C@@]%10C)O))))))))))O))O))))O)))))))C

Functional groups:
CN(C)C, CO, C[C@](C)(O)OC, cC(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCC2C3CCC4C5CCC6CC7CCCCN7CC6C5CC42OC13)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCC2C3CCC4C5CCC6CC7CCCCN7CC6C5CC42OC13)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC2C3CCC4C5CCC6CC7CCCCC7CC6C5CC24CC13)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal alkaloids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 2.168

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Chemical structure download