Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006588

Phytochemical name: Cinchonine

Synonymous chemical names:
cinchonin, cinchonine, Cinchonine

External chemical identifiers:
CID:CID_90454, ChEMBL:CHEMBL588619, ChEBI:CHEBI:27509, ZINC:ZINC000003881680, FDASRS:V43X79NZCD, SureChEMBL:SCHEMBL158394, MolPort-001-742-609

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Chemical structure information

SMILES:
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cccc2)O

InChI:
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/s1

InChIKey:
KMPWYEUPVWOPIM-QAMTZSDWSA-N

DeepSMILES:
C=C[C@H]CNCC[C@H]6C[C@@H]6[C@H]cccncc6cccc6))))))))))O

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

Link to spectral information:
MSBNK-RIKEN_NPDepo-NGA00500, MSBNK-RIKEN_NPDepo-NGA00499, MSBNK-RIKEN_NPDepo-NGA00498, MSBNK-RIKEN_NPDepo-NGA00497, MSBNK-RIKEN_NPDepo-CB000019, MSBNK-MPI_for_Chemical_Ecology-CE000028, MSBNK-MPI_for_Chemical_Ecology-CE000027, MSBNK-MPI_for_Chemical_Ecology-CE000026, MSBNK-MPI_for_Chemical_Ecology-CE000025, MSBNK-IPB_Halle-PB005843, MSBNK-IPB_Halle-PB005842, MSBNK-IPB_Halle-PB005841, MSBNK-Fiocruz-FIO00482, MSBNK-Fiocruz-FIO00481, MSBNK-Fiocruz-FIO00480, MSBNK-Fiocruz-FIO00479, MSBNK-Fiocruz-FIO00478, MSBNK-IPB_Halle-PB005844

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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: 0.878

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Chemical structure download