Summary
IMPPAT Phytochemical identifier: IMPHY001893
Phytochemical name: (1S)-((2R,4S,5R)-5-Ethylquinuclidin-2-yl)(quinolin-4-yl)methanol
Synonymous chemical names:dihydrocinchonine
External chemical identifiers:CID:11630759, ChEMBL:CHEMBL548921, ChEBI:174145, ZINC:ZINC000013826669, FDASRS:ZPF9J31NM8, SureChEMBL:SCHEMBL192607
Chemical structure information
SMILES:
CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cccc2)OInChI:
InChI=1S/C19H24N2O/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/h3-7,9,13-14,18-19,22H,2,8,10-12H2,1H3/t13-,14-,18+,19-/m0/s1InChIKey:
WFJNHVWTKZUUTR-QAMTZSDWSA-NDeepSMILES:
CC[C@H]CNCC[C@H]6C[C@@H]6[C@H]cccncc6cccc6))))))))))OFunctional groups:
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: 0.631
Chemical structure download