Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003571

Phytochemical name: Strychnine

Synonymous chemical names:
strychnine, Strychnine

External chemical identifiers:
CID:CID_441071, ChEMBL:CHEMBL227934, ChEBI:CHEBI:28973, ZINC:ZINC000000119434, FDASRS:H9Y79VD43J, SureChEMBL:SCHEMBL93798, MolPort-001-742-519

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Chemical structure information

SMILES:
O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CCN([C@H]1C4)C3

InChI:
InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1

InChIKey:
QMGVPVSNSZLJIA-FVWCLLPLSA-N

DeepSMILES:
O=CC[C@@H]OCC=C[C@H][C@@H]7[C@@H]N%11cccccc6[C@@]9CCN[C@H]5C%16))C%16

Functional groups:
cN(C)C(=O)C, COC, CC=C(C)C, CN(C)C

Link to spectral information:
MSBNK-NaToxAq-NA002927, MSBNK-NaToxAq-NA003672, MSBNK-NaToxAq-NA003671, MSBNK-NaToxAq-NA003670, MSBNK-NaToxAq-NA003669, MSBNK-NaToxAq-NA003673, MSBNK-NaToxAq-NA003302, MSBNK-NaToxAq-NA003301, MSBNK-NaToxAq-NA003300, MSBNK-NaToxAq-NA003299, MSBNK-NaToxAq-NA002928, MSBNK-NaToxAq-NA002926, MSBNK-NaToxAq-NA003303, MSBNK-NaToxAq-NA002924, MSBNK-NaToxAq-NA002535, MSBNK-NaToxAq-NA002534, MSBNK-NaToxAq-NA002533, MSBNK-NaToxAq-NA002532, MSBNK-NaToxAq-NA002531, MSBNK-LCSB-LU069406, MSBNK-LCSB-LU069405, MSBNK-LCSB-LU069404, MSBNK-LCSB-LU069403, MSBNK-LCSB-LU069402, MSBNK-LCSB-LU069401, MSBNK-NaToxAq-NA002925

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46

Scaffold Graph/Node level:
OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46

Scaffold Graph level:
CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Strychnos alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Strychnos type

NP-Likeness score: 3.048

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Chemical structure download