Summary
IMPPAT Phytochemical identifier: IMPHY010921
Phytochemical name: Hydroquinidine
Synonymous chemical names:dihydroquinidine, dihydroquinine, hydroquinidine
External chemical identifiers:CID:91503, ChEMBL:CHEMBL531472, ZINC:ZINC000003977899, FDASRS:8P68XPY4HG, SureChEMBL:SCHEMBL308961, MolPort-001-742-601
Chemical structure information
SMILES:
CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)OInChI:
InChI=1S/C20H26N2O2/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/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1InChIKey:
LJOQGZACKSYWCH-LHHVKLHASA-NDeepSMILES:
CC[C@H]CNCC[C@H]6C[C@@H]6[C@H]cccncc6ccOC))cc6))))))))))OFunctional groups:
CN(C)C, CO, cOC, cnc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(CC3CC4CCN3CC4)ccnc2c1Scaffold Graph/Node level:
C1CCC2C(CC3CC4CCN3CC4)CCNC2C1Scaffold Graph level:
C1CCC2C(C1)CCCC2CC1CC2CCC1CC2
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Cinchona alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP-Likeness score: 0.603
Chemical structure download