Summary

IMPPAT Phytochemical identifier: IMPHY000554

Phytochemical name: Benzoyltropein

Synonymous chemical names:
benzoyltropein, benzoyltropine, tropa-cocaine, tropacocaine

External chemical identifiers:
CID:10834, ChEBI:9755, SureChEMBL:SCHEMBL221830

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Chemical structure information

SMILES:
CN1C2CCC1CC(C2)OC(=O)c1ccccc1

InChI:
InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3

InChIKey:
XQJMXPAEFMWDOZ-UHFFFAOYSA-N

DeepSMILES:
CNCCCC5CCC7)OC=O)cccccc6

Functional groups:
CN(C)C, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2CCC(C1)N2)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CCC(C1)N2)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCC(C2)C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Tropane alkaloids

NP-Likeness score: 0.534

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Chemical structure download