Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006593

Phytochemical name: Hydroquinidine

Synonymous chemical names:
hydroquinidine, dihydroquinine, dihydroquinidine

External chemical identifiers:
CID:CID_91503, ChEMBL:CHEMBL531472, ZINC:ZINC000003977899, FDASRS:8P68XPY4HG, SureChEMBL:SCHEMBL308961, MolPort-001-742-601

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Chemical structure information

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

InChI:
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/s1

InChIKey:
LJOQGZACKSYWCH-LHHVKLHASA-N

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

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

Link to spectral information:
MSBNK-Waters-WA002970, MSBNK-Waters-WA002969, MSBNK-Waters-WA002968, MSBNK-Waters-WA002967, MSBNK-Washington_State_Univ-BML81447, MSBNK-Washington_State_Univ-BML81448, MSBNK-Washington_State_Univ-BML81445, MSBNK-Washington_State_Univ-BML00429, MSBNK-Washington_State_Univ-BML00415, MSBNK-Washington_State_Univ-BML00401, MSBNK-Waters-WA002971, MSBNK-Washington_State_Univ-BML81446, MSBNK-Waters-WA002972

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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: 0.603

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Chemical structure download