Summary

IMPPAT Phytochemical identifier: IMPHY011553

Phytochemical name: Apoatropin

Synonymous chemical names:
apoatropin, apoatropine, apotropine, atropamine

External chemical identifiers:
CID:12306866, ZINC:ZINC000000000961, SureChEMBL:SCHEMBL24070

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Chemical structure information

SMILES:
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(=C)c1ccccc1

InChI:
InChI=1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3/t14-,15+,16?

InChIKey:
WPUIZWXOSDVQJU-XYPWUTKMSA-N

DeepSMILES:
CN[C@@H]CC[C@H]5CCC7)OC=O)C=C)cccccc6

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
CC(C1CCCCC1)C(O)OC1CC2CCC(C1)N2

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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Tropane alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Tropane alkaloids

NP-Likeness score: 0.947

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Chemical structure download