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name Structure Reference Source Properties Activities Metabolism

Kinetin; 9H-form 

AlkaPlorer ID: AK010760

Synonym: None

IUPAC Name: N-(furan-2-ylmethyl)-7H-purin-6-amine

Structure

SMILES: C1=COC(CNC2=C3N=CN=C3NC=N2)=C1

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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)

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InChIKey: QANMHLXAZMSUEX-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Carapichea ipecacuanha Carapichea Rubiaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 215.21600000000004

TPSA？: 79.63000000000001

MolLogP？: 1.5095999999999996

Number of H-Donors: 2

Number of H-Acceptors: 5

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Amaranthus caudatus Amaranthus caudatus Activity 68.0 % 10.1016/j.ejmech.2018.03.043
Aspergillus fumigatus Chitinase IC50 1000000.0 nM 10.1016/j.bmc.2010.09.062
Electrophorus electricus Acetylcholinesterase Inhibition -5.12 % 10.1016/j.bmc.2012.09.040
Equus caballus Cholinesterase Inhibition 3.13 % 10.1016/j.bmc.2012.09.040
Homo sapiens Acetylcholinesterase AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Acidic mammalian chitinase IC50 1000000.0 nM 10.1016/j.bmc.2010.09.062
Homo sapiens Adenosine A3 receptor AC50 3431.2 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Arachidonate 15-lipoxygenase Potency 25118.9 nM None
Homo sapiens Cellular tumor antigen p53 Potency 12589.3 nM None
Homo sapiens Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cytochrome P450 1A2 AC50 7943.28 nM None
Homo sapiens Cytochrome P450 2C19 AC50 nan None None
Homo sapiens Cytochrome P450 2C9 AC50 nan None None
Homo sapiens Cytochrome P450 2D6 AC50 nan None None
Homo sapiens Cytochrome P450 3A4 AC50 nan None None
Homo sapiens Cytochrome P450 3A4 IC50 10000.0 nM None
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 25118864.3 nM None
Homo sapiens Dopamine D1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Geminin Potency 58.0 nM None
Homo sapiens Geminin Potency 819.9 nM None
Homo sapiens HeLa Activity 4.9 % None
Homo sapiens HERG AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone deacetylase 6 Inhibition 0.43 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 12.19 % 10.6019/CHEMBL4808148
Homo sapiens HL-60 IC50 21900.0 nM 10.1016/j.bmcl.2007.01.033
Homo sapiens Hypoxia-inducible factor 1 alpha Potency 12589.3 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 39810.7 nM None
Homo sapiens Monoamine oxidase A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens NHDF Activity nan None 10.1016/j.ejmech.2018.03.043
Homo sapiens Norepinephrine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serine/threonine-protein kinase PINK1, mitochondrial Activity nan None 10.1021/acs.jmedchem.6b01897
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 96.48 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 100.56 % 10.1124/mol.112.084152
Homo sapiens Survival motor neuron protein Potency 10000.0 nM None
Homo sapiens THP-1 Activity 106.87 % 10.1016/j.ejmech.2018.02.018
Homo sapiens Thrombin AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thyroid stimulating hormone receptor Potency 5011.9 nM None
Homo sapiens Vascular endothelial growth factor receptor 2 AC50 6991.3 nM 10.1038/s41467-023-40064-9
Mus musculus RAW264.7 Inhibition -19.51 % 10.1016/j.ejmech.2018.02.018
Mus musculus RAW264.7 Inhibition 45.94 % 10.1016/j.ejmech.2018.02.018
Nicotiana tabacum Nicotiana tabacum Activity 101.0 % 10.1016/j.ejmech.2018.03.043
Plasmodium falciparum Plasmodium falciparum Potency 9285.0 nM None
Rattus norvegicus GABA receptor alpha-1 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Saccharomyces cerevisiae S288c Endochitinase Ki 3200.0 nM 10.1016/j.bmc.2010.09.062
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition -3.89 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.2348 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.06 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 3.99 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index 0.01403 None 10.1101/2020.04.03.023846
Triticum aestivum Triticum aestivum Activity 98.0 % 10.1016/j.ejmech.2018.03.043
None ADMET Ct 2.97 uM 10.1039/D1MD00113B
None ADMET logPapp -6.0 None 10.1016/j.bmc.2021.115993
None ADMET Papp 7.6 10^-6 cm/s 10.1016/j.bmc.2021.115993
None ADMET Papp 16.3 10^-6 cm/s 10.1016/j.bmc.2021.115993
None ADMET PPB 12.9 % 10.1016/j.bmc.2021.115993
None ADMET Stability 78.0 % 10.1016/j.bmc.2021.115993
None ADMET Stability 83.0 % 10.1016/j.bmc.2021.115993
None NON-PROTEIN TARGET Potency 1677.4 nM None
None NON-PROTEIN TARGET Potency 10583.9 nM None
None NON-PROTEIN TARGET Potency 23694.5 nM None
None No relevant target Activity 0.71 equiv 10.1016/j.ejmech.2018.03.043
None Platelet Inhibition nan % 10.1016/j.bmcl.2014.10.080
None Unchecked Activity nan None None
None Unchecked Potency 7943.3 nM None
None Unchecked Potency 11220.2 nM None
None Unchecked Potency 15848.9 nM None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT024679 O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.c1coc(CNc2ncnc3nc[nH]c23)c1>>OC[C@H]1O[C@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H](O)[C@@H]1O RXN-4732
AKRT024680 O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.c1coc(CNc2ncnc3nc[nH]c23)c1>>OC[C@H]1O[C@H](n2cnc3ncnc(NCc4ccco4)c32)[C@H](O)[C@@H](O)[C@@H]1O RXN-4731