Summary

IMPPAT Phytochemical identifier: IMPHY014096

Phytochemical name: Isositskiakine isomer K060

Synonymous chemical names:
isositsirikine

External chemical identifiers:
CID:5377267

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Chemical structure information

SMILES:
COC(=O)C(C1CC2N(C/C/1=CC)CCc1c2[nH]c2c1cccc2)CO

InChI:
InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,16-17,19,22,24H,8-12H2,1-2H3/b13-3+

InChIKey:
RGXKJLTVROJBKZ-QLKAYGNNSA-N

DeepSMILES:
COC=O)CCCCNC/C/6=CC))))CCcc6[nH]cc5cccc6)))))))))))))))CO

Functional groups:
C/C=C(/C)C, CN(C)C, CO, COC(C)=O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2c3[nH]c4ccccc4c3CCN2C1

Scaffold Graph/Node level:
CC1CCC2C3NC4CCCCC4C3CCN2C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCCC4CC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Corynanthean-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.632

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Chemical structure download