Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006843

Phytochemical name: Kinetin

Synonymous chemical names:
kinetin, cytokinin

External chemical identifiers:
CID:CID_3830, ChEMBL:CHEMBL228792, ChEBI:CHEBI:27407, ZINC:ZINC000000001601, FDASRS:P39Y9652YJ, SureChEMBL:SCHEMBL15705, MolPort-006-111-624

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Chemical structure information

SMILES:
c1coc(c1)CNc1ncnc2c1[nH]cn2

InChI:
InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)

InChIKey:
QANMHLXAZMSUEX-UHFFFAOYSA-N

DeepSMILES:
ccocc5)CNcncncc6[nH]cn5

Functional groups:
coc, cNC, cnc, c[nH]c

Link to spectral information:
MSBNK-MPI_for_Chemical_Ecology-CE000124, MSBNK-LCSB-LU078105, MSBNK-LCSB-LU078104, MSBNK-LCSB-LU078106, MSBNK-LCSB-LU078103, MSBNK-LCSB-LU078152, MSBNK-LCSB-LU078153, MSBNK-LCSB-LU078154, MSBNK-LCSB-LU078155, MSBNK-LCSB-LU078156, MSBNK-MPI_for_Chemical_Ecology-CE000123, MSBNK-LCSB-LU078151, MSBNK-Washington_State_Univ-BML81531, MSBNK-MPI_for_Chemical_Ecology-CE000126, MSBNK-MPI_for_Chemical_Ecology-CE000127, MSBNK-Washington_State_Univ-BML00697, MSBNK-Washington_State_Univ-BML00706, MSBNK-Washington_State_Univ-BML00715, MSBNK-Washington_State_Univ-BML00723, MSBNK-Washington_State_Univ-BML00730, MSBNK-Washington_State_Univ-BML00737, MSBNK-Washington_State_Univ-BML81530, MSBNK-Washington_State_Univ-BML81532, MSBNK-LCSB-LU078102, MSBNK-Washington_State_Univ-BML81533, MSBNK-MPI_for_Chemical_Ecology-CE000125, MSBNK-LCSB-LU078101, MSBNK-IPB_Halle-PB000630, MSBNK-Keio_Univ-KO008961, MSBNK-ACES_SU-AS000840, MSBNK-ACES_SU-AS001596, MSBNK-EPA-ENTACT_AGILENT001229, MSBNK-EPA-ENTACT_AGILENT001230, MSBNK-Keio_Univ-KO008962, MSBNK-EPA-ENTACT_AGILENT001232, MSBNK-EPA-ENTACT_AGILENT001233, MSBNK-EPA-ENTACT_AGILENT001234, MSBNK-IPB_Halle-PB000627, MSBNK-IPB_Halle-PB000628, MSBNK-IPB_Halle-PB000629, MSBNK-IPB_Halle-PB005861, MSBNK-EPA-ENTACT_AGILENT001231, MSBNK-IPB_Halle-PB005863, MSBNK-Keio_Univ-KO000764, MSBNK-Keio_Univ-KO000765, MSBNK-Keio_Univ-KO000766, MSBNK-Keio_Univ-KO000767, MSBNK-Keio_Univ-KO000768, MSBNK-Keio_Univ-KO002889, MSBNK-Keio_Univ-KO002890, MSBNK-Keio_Univ-KO002891, MSBNK-Keio_Univ-KO002892, MSBNK-Keio_Univ-KO002893, MSBNK-IPB_Halle-PB005862

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1coc(CNc2ncnc3nc[nH]c23)c1

Scaffold Graph/Node level:
C1COC(CNC2NCNC3NCNC32)C1

Scaffold Graph level:
C1CCC(CCC2CCCC3CCCC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Imidazopyrimidines

ClassyFire Subclass: Purines and purine derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Purine alkaloids

NP-Likeness score: -1.402

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Chemical structure download