IMPPAT Phytochemical information:
Cinchonidine
Summary
IMPPAT Phytochemical identifier: IMPHY004204
Phytochemical name: Cinchonidine
Synonymous chemical names:cinchonidine
External chemical identifiers:CID:101744, ChEMBL:CHEMBL533841, ChEBI:3703, ZINC:ZINC000000155697, FDASRS:1U622LRA8Z, SureChEMBL:SCHEMBL159532, MolPort-003-665-608
Chemical structure information
SMILES:
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cccc2)OInChI:
InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1InChIKey:
KMPWYEUPVWOPIM-KODHJQJWSA-NDeepSMILES:
C=C[C@H]CNCC[C@H]6C[C@H]6[C@@H]cccncc6cccc6))))))))))OFunctional groups:
C=CC, CN(C)C, CO, 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: 0.878
Chemical structure download