Summary

IMPPAT Phytochemical identifier: IMPHY006720

Phytochemical name: (1R,13S,14Z,19S,21S)-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one

Synonymous chemical names:
isostrychnine

External chemical identifiers:
CID:10382239

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Chemical structure information

SMILES:
OC/C=C/1CN2CC[C@@]34[C@@H]2C[C@@H]1C1=CCC(=O)N([C@H]31)c1c4cccc1

InChI:
InChI=1S/C21H22N2O2/c24-10-7-13-12-22-9-8-21-16-3-1-2-4-17(16)23-19(25)6-5-14(20(21)23)15(13)11-18(21)22/h1-5,7,15,18,20,24H,6,8-12H2/b13-7+/t15-,18-,20-,21+/m0/s1

InChIKey:
PNYOGGAOQVIZDM-KEUZPKPFSA-N

DeepSMILES:
OC/C=CCNCC[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, CN(C)C, CO, cN(C)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2CCC34c5ccccc5N5C(=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

NP-Likeness score: 2.87

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Chemical structure download