Summary

IMPPAT Phytochemical identifier: IMPHY007211

Phytochemical name: methyl (1R,9R,16R,18R,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxylate

Synonymous chemical names:
venalstonine

External chemical identifiers:
CID:821468, ZINC:ZINC000000338360

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Chemical structure information

SMILES:
COC(=O)[C@@H]1C[C@@]23C=CCN4[C@@H]3[C@@]3([C@]1(CC2)Nc1c3cccc1)CC4

InChI:
InChI=1S/C21H24N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-7,15,18,22H,8-13H2,1H3/t15-,18-,19+,20+,21+/m0/s1

InChIKey:
ZHVZVHMDHAWEBG-NWRWZVFGSA-N

DeepSMILES:
COC=O)[C@@H]C[C@]C=CCN[C@@H]6[C@@][C@]%10CC%10))Ncc5cccc6))))))))CC5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CCC4(CC2)Nc2ccccc2C42CCN(C1)C32

Scaffold Graph/Node level:
C1CCC2C(C1)NC13CCC4(CCCN5CCC21C54)CC3

Scaffold Graph level:
C1CCC2C(C1)CC13CCC4(CCCC5CCC21C54)CC3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aspidofractine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 2.494

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Chemical structure download