Summary

IMPPAT Phytochemical identifier: IMPHY002137

Phytochemical name: Boschniakinic acid

Synonymous chemical names:
(+)-boschniakinic-acid

External chemical identifiers:
CID:12300212

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Chemical structure information

SMILES:
C[C@@H]1CCc2c1cncc2C(=O)O

InChI:
InChI=1S/C10H11NO2/c1-6-2-3-7-8(6)4-11-5-9(7)10(12)13/h4-6H,2-3H2,1H3,(H,12,13)/t6-/m1/s1

InChIKey:
RLNQBGQGMYNOCX-ZCFIWIBFSA-N

DeepSMILES:
C[C@@H]CCcc5cncc6C=O)O

Functional groups:
cC(=O)O, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(cn1)CCC2

Scaffold Graph/Node level:
C1CC2CCNCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

ClassyFire Subclass: Pyridinecarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: 0.885

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Chemical structure download