Summary

IMPPAT Phytochemical identifier: IMPHY012478

Phytochemical name: Convolvine

Synonymous chemical names:
convolvine

External chemical identifiers:
CID:279064, ChEBI:3870, MolPort-002-708-544

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Chemical structure information

SMILES:
COc1cc(ccc1OC)C(=O)OC1CC2CCC(C1)N2

InChI:
InChI=1S/C16H21NO4/c1-19-14-6-3-10(7-15(14)20-2)16(18)21-13-8-11-4-5-12(9-13)17-11/h3,6-7,11-13,17H,4-5,8-9H2,1-2H3

InChIKey:
HDLNHIIKSUHARQ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))))C=O)OCCCCCCC7)N5

Functional groups:
CNC, cC(=O)OC, cOC

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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: 0.685

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Chemical structure download