Summary

IMPPAT Phytochemical identifier: IMPHY012862

Phytochemical name: Cabucraline

Synonymous chemical names:
cabucraline

External chemical identifiers:
CID:5477999

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Chemical structure information

SMILES:
COC(=O)C1C2CC3C4C1(CCN3C/C/2=CC)c1ccc(cc1N4C)OC

InChI:
InChI=1S/C22H28N2O3/c1-5-13-12-24-9-8-22-16-7-6-14(26-3)10-17(16)23(2)20(22)18(24)11-15(13)19(22)21(25)27-4/h5-7,10,15,18-20H,8-9,11-12H2,1-4H3/b13-5+

InChIKey:
YNZQTHCMRFWODK-WLRTZDKTSA-N

DeepSMILES:
COC=O)CCCCCC6CCN6C/C/%10=CC)))))))cccccc6N9C))))OC

Functional groups:
C/C=C(/C)C, CN(C)C, COC(C)=O, cN(C)C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2CCC34CC1CC2C3Nc1ccccc14

Scaffold Graph/Node level:
CC1CN2CCC34CC1CC2C3NC1CCCCC14

Scaffold Graph level:
CC1CC2CCC34CC1CC2C3CC1CCCCC14

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.93

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Chemical structure download