Summary

IMPPAT Phytochemical identifier: IMPHY011837

Phytochemical name: Quinine

Synonymous chemical names:
quinine

External chemical identifiers:
CID:3034034, ChEMBL:CHEMBL170, ChEBI:15854, ZINC:ZINC000003831404, FDASRS:A7V27PHC7A, SureChEMBL:SCHEMBL27031, MolPort-000-146-082

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Chemical structure information

SMILES:
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O

InChI:
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1

InChIKey:
LOUPRKONTZGTKE-WZBLMQSHSA-N

DeepSMILES:
C=C[C@H]CNCC[C@H]6C[C@H]6[C@@H]cccncc6ccOC))cc6))))))))))O

Functional groups:
C=CC, CN(C)C, CO, cOC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(CC3CC4CCN3CC4)ccnc2c1

Scaffold Graph/Node level:
C1CCC2C(CC3CC4CCN3CC4)CCNC2C1

Scaffold Graph level:
C1CCC2C(C1)CCCC2CC1CC2CCC1CC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Cinchona alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP-Likeness score: 0.831

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Chemical structure download