Summary

IMPPAT Phytochemical identifier: IMPHY011390

Phytochemical name: Isostrychnine N-oxide

Synonymous chemical names:
isostrychnine n-oxide, isostrychnine-n-oxide

External chemical identifiers:
CID:124079391, ChEBI:132661, ZINC:ZINC000014681392

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Chemical structure information

SMILES:
OC/C=C1/C[N+]2([O-])CC[C@@]34[C@@H]2C[C@@H]1C1=CCC(=O)N([C@H]31)c1c4cccc1

InChI:
InChI=1S/C21H22N2O3/c24-10-7-13-12-23(26)9-8-21-16-3-1-2-4-17(16)22-19(25)6-5-14(20(21)22)15(13)11-18(21)23/h1-5,7,15,18,20,24H,6,8-12H2/b13-7-/t15-,18-,20-,21+,23?/m0/s1

InChIKey:
JSOOHERMGHRAQI-WMJCWLERSA-N

DeepSMILES:
OC/C=C/C[N+][O-])CC[C@@][C@@H]5C[C@@H]/9C=CCC=O)N[C@H]%106)cc%11cccc6

Functional groups:
C/C=C(/C)C, CC=C(C)C, CO, C[N+](C)(C)[O-], cN(C)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C[NH+]2CCC34c5ccccc5N5C(=O)CC=C(C1CC23)C54

Scaffold Graph/Node level:
CC1CN2CCC34C5CCCCC5N5C(O)CCC(C1CC23)C54

Scaffold Graph level:
CC1CC2CCC34C2CC1C1CCC(C)C(C2CCCCC23)C14

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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, Aspidosperma-Iboga hybrid type (Vinca alkaloids)

NP-Likeness score: 3.067

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Chemical structure download