Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007350

Phytochemical name: Convolamine

Synonymous chemical names:
convolamine

External chemical identifiers:
CID:CID_420422, ChEBI:CHEBI:3868

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Chemical structure information

SMILES:
COc1cc(ccc1OC)C(=O)OC1CC2CCC(C1)N2C

InChI:
InChI=1S/C17H23NO4/c1-18-12-5-6-13(18)10-14(9-12)22-17(19)11-4-7-15(20-2)16(8-11)21-3/h4,7-8,12-14H,5-6,9-10H2,1-3H3

InChIKey:
AEFPCFUCFQBXDQ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))))C=O)OCCCCCCC7)N5C

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

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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: 0.428

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Chemical structure download