Summary

IMPPAT Phytochemical identifier: IMPHY013995

Phytochemical name: 8-Azabicyclo[3.2.1]oct-3-yl 4-hydroxy-3-methoxybenzoate

Synonymous chemical names:
convolidine

External chemical identifiers:
CID:573663

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Chemical structure information

SMILES:
COc1cc(ccc1O)C(=O)OC1CC2CCC(C1)N2

InChI:
InChI=1S/C15H19NO4/c1-19-14-6-9(2-5-13(14)17)15(18)20-12-7-10-3-4-11(8-12)16-10/h2,5-6,10-12,16-17H,3-4,7-8H2,1H3

InChIKey:
GWWGRYGNRKFSSX-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))))C=O)OCCCCCCC7)N5

Functional groups:
CNC, cC(=O)OC, cO, 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: 1.101

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Chemical structure download