Summary

IMPPAT Phytochemical identifier: IMPHY014039

Phytochemical name: Aposcopolamine

Synonymous chemical names:
apohyoscine, aposcopolamine

External chemical identifiers:
CID:4486617, MolPort-006-392-363

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Chemical structure information

SMILES:
CN1C2CC(CC1C1C2O1)OC(=O)C(=C)c1ccccc1

InChI:
InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3

InChIKey:
JJNVDCBKBUSUII-UHFFFAOYSA-N

DeepSMILES:
CNCCCCC6CC7O3)))))OC=O)C=C)cccccc6

Functional groups:
CC1OC1C, CN(C)C, cC(=C)C(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C(C(=O)OC1CC2NC(C1)C1OC21)c1ccccc1

Scaffold Graph/Node level:
CC(C1CCCCC1)C(O)OC1CC2NC(C1)C1OC21

Scaffold Graph level:
CC(CC1CC2CC(C1)C1CC21)C(C)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Styrenes

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Tropane alkaloids

NP-Likeness score: 1.533

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Chemical structure download