Summary

IMPPAT Phytochemical identifier: IMPHY005229

Phytochemical name: Pseudostrychnine

Synonymous chemical names:
(-)-pseudostrychnine, pseudo-strychnine, pseudostrychnine

External chemical identifiers:
CID:21723446, ChEMBL:CHEMBL2164943, ChEBI:132666, ZINC:ZINC000001657257

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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@]1(C4)O)C3

InChI:
InChI=1S/C21H22N2O3/c24-17-9-16-18-13-10-21(25)20(6-7-22(21)11-12(13)5-8-26-16)14-3-1-2-4-15(14)23(17)19(18)20/h1-5,13,16,18-19,25H,6-11H2/t13-,16-,18-,19-,20-,21+/m0/s1

InChIKey:
HCCFPODVEOBUMM-YOQTYQRRSA-N

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

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

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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: Aspidosperma-Iboga hybrid type (Vinca alkaloids), Strychnos type

NP-Likeness score: 2.985

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Chemical structure download