Cytokinin B



Compound IDCDAMM02342
Common nameCytokinin B
IUPAC nameN-benzyl-7H-purin-6-amine
Molecular formulaC12H11N5

Experimental data

Retention time14.98
Adduct[M+H]+
Actual mz226.109
Theoretical mz226.108
Error4.53
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.5136

Identifiers and class information

Inchi keyNWBJYWHLCVSVIJ-UHFFFAOYSA-N
SmilesN=1C=NC(NCC=2C=CC=CC2)=C3N=CNC13
SuperclassOrganoheterocyclic compounds
ClassImidazopyrimidines

Pharmacokinetic properties

Number of descriptor values(#stars)0
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)3
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)225.252
Computed dipole moment(dipole)3.26
Total solvent accessible surface area (SASA)473.804
Hydrophobic component of SASA (FOSA)33.763
Hydrophilic component of SASA (FISA)105.672
Pie component of the SASA (PISA)334.369
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)768.868
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)4
Free energy of solvation of dipole (dip^2/V)0.0138264
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0119392
Globularity descriptor (glob)0.856645
Predicted polarizability in cubic angstroms (QPpolrz)25.883
Predicted hexadecane/gas partition coefficient (QPlogPC16)8.777
Predicted octanol/gas partition coefficient (QPlogPoct)13.58
Predicted water/gas partition coefficient (QPlogPw)10.06
Predicted octanol/water partition coefficient (QPlogPo/w)1.953
Predicted aqueous solubility (QPlogS)-3.003
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.104
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.446
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)985.855
Predicted brain/blood partition coefficient (QPlogBB)-0.577
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)487.15
Predicted skin permeability, log Kp (QPlogKp)-2.001
PM3 calculated ionization potential (IP(ev))8.394
PM3 calculated electron affinity (EA(eV))0.297
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)-0.199
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)91.966
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
Van der Waals surface area (PSA)64.533
Number of nitrogen and oxygen atoms (#NandO)5
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P00533EGFREpidermal growth factor receptor erbB1T59328SEA
P29274ADORA2AAdenosine A2a receptorT77365SEA
P30542ADORA1Adenosine A1 receptorT92072SEA
P0DMS8ADORA3Adenosine A3 receptorT36059SEA
P05067APPBeta amyloid A4 proteinT87024SEA
P43166CA7Carbonic anhydrase VIIT37541SEA
P24864CCNE1Cyclin-dependent kinase 2/cyclin E1T10052SEA
Q9Y2T3GDAGuanine deaminaseT92460SEA
P00491PNPPurine nucleoside phosphorylaseT78198SEA
P42858HTTHuntingtinT22496SEA
P55072VCPTransitional endoplasmic reticulum ATPaseT12646SEA
P24941CDK2Cyclin-dependent kinase 2T70176SwissTargetPrediction and SEA
O14965AURKASerine/threonine-protein kinase Aurora-AT87675SEA
O00329PIK3CDPI3-kinase p110-delta subunitT67849SEA
O00311CDC7CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)T81358SEA
P23443RPS6KB1Ribosomal protein S6 kinase 1T94479SEA
Q9HAZ1CLK4Dual specificity protein kinase CLK4T98225SEA
P55263ADKAdenosine kinaseT91661SEA
P06493CDK1Cyclin-dependent kinase 1/cyclin B1T49898SEA
Q00535CDK5Cyclin-dependent kinase 5/CDK5 activator 1T20973SEA
P49760CLK2Dual specificity protein kinase CLK2T73725SEA
O76074PDE5APhosphodiesterase 5AT07663SEA
P31751AKT2Serine/threonine-protein kinase AKT2T94621SEA
P16455MGMT6-O-methylguanine-DNA methyltransferaseT24587SEA
P15056BRAFSerine/threonine-protein kinase B-rafT99089SEA
Q96GD4AURKBSerine/threonine-protein kinase Aurora-BT46781SEA
P42226STAT6Signal transducer and activator of transcription 6T20585SEA
P48729CSNK1A1Casein kinase I alphaT13075SEA
P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SEA
P11137MAP2Microtubule-associated protein 2T23276SEA
Q9BUB5MKNK1MAP kinase-interacting serine/threonine-protein kinase MNK1T97136SEA
Q92952KCNN1Small conductance calcium-activated potassium channel protein 1T11911SEA
Q9UGI6KCNN3Small conductance calcium-activated potassium channel protein 3T04388SEA
Q9UBC3DNMT3BDNA (cytosine-5)-methyltransferase 3BT65501SEA
Q9H2S1KCNN2Small conductance calcium-activated potassium channel protein 2T86271SEA
O43194GPR39G-protein coupled receptor 39T88531SEA
Q96PF2TSSK2Testis-specific serine/threonine-protein kinase 2T04413SEA
P51843NR0B1Orphan nuclear receptor DAX-1T23191SEA
Q96RG2PASKPAS domain-containing serine/threonine-protein kinaseT37371SEA
Q9ULD8KCNH3Voltage-gated potassium channel Kv12.2T62643SEA
O94782USP1Deubiquitinating enzyme 1T68470SEA
Q92995USP13Ubiquitin carboxyl-terminal hydrolase 13T07584SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T59328DI0030Angina pectoris[ICD-11: BA40]P00533EGFR
T59328DI0062Breast cancer[ICD-11: 2C60-2C6Y]P00533EGFR
T59328DI0095Colorectal cancer[ICD-11: 2B91]P00533EGFR
T59328DI0121Diabetic foot ulcer[ICD-11: BD54]P00533EGFR
T59328DI0220Ischemia[ICD-11: 8B10-8B11]P00533EGFR
T59328DI0238Lung cancer[ICD-11: 2C25]P00533EGFR
T59328DI0303Non-small-cell lung cancer[ICD-11: 2C25]P00533EGFR
T59328DI0361Renal cell carcinoma[ICD-11: 2C90]P00533EGFR
T59328DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P00533EGFR
T59328DI0420Unspecific body region injury[ICD-11: ND56]P00533EGFR
T77365DI0319Orthostatic hypotension[ICD-11: BA21]P29274ADORA2A
T77365DI0331Parkinsonism[ICD-11: 8A00]P29274ADORA2A
T77365DI0359Radionuclide imaging[ICD-11: N.A.]P29274ADORA2A
T92072DI0319Orthostatic hypotension[ICD-11: BA21]P30542ADORA1
T36059DI0351Psoriasis[ICD-11: EA90]P0DMS8ADORA3
T36059DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P0DMS8ADORA3
T87024DI0025Alzheimer disease[ICD-11: 8A20]P05067APP
T87024DI0122Diagnostic imaging[ICD-11: N.A.]P05067APP
T78198DI0120Diabetes mellitus[ICD-11: 5A10]P00491PNP
T78198DI0167Gout[ICD-11: FA25]P00491PNP
T78198DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P00491PNP
T78198DI0283Mycosis fungoides[ICD-11: 2B01]P00491PNP
T78198DI0351Psoriasis[ICD-11: EA90]P00491PNP
T22496DI0079Choreiform disorder[ICD-11: 8A01]P42858HTT
T12646DI0012Acute myeloid leukaemia[ICD-11: 2A60]P55072VCP
T12646DI0274Multiple myeloma[ICD-11: 2A83]P55072VCP
T12646DI0284Myelodysplastic syndrome[ICD-11: 2A37]P55072VCP
T12646DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P55072VCP
T70176DI0060Brain cancer[ICD-11: 2A00]P24941CDK2
T70176DI0062Breast cancer[ICD-11: 2C60-2C6Y]P24941CDK2
T70176DI0238Lung cancer[ICD-11: 2C25]P24941CDK2
T70176DI0241Lymphoma[ICD-11: 2A80-2A86]P24941CDK2
T70176DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P24941CDK2
T70176DI0303Non-small-cell lung cancer[ICD-11: 2C25]P24941CDK2
T70176DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P24941CDK2
T70176DI0406Thymoma[ICD-11: 2C27]P24941CDK2
T87675DI0009Acute diabete complication[ICD-11: 5A2Y]O14965AURKA
T87675DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O14965AURKA
T67849DI0151Follicular lymphoma[ICD-11: 2A80]O00329PIK3CD
T67849DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]O00329PIK3CD
T67849DI0249Mature B-cell leukaemia[ICD-11: 2A82]O00329PIK3CD
T67849DI0250Mature B-cell lymphoma[ICD-11: 2A85]O00329PIK3CD
T67849DI0395Stomach cancer[ICD-11: 2B72]O00329PIK3CD
T81358DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]O00311CDC7
T81358DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O00311CDC7
T94479DI0025Alzheimer disease[ICD-11: 8A20]P23443RPS6KB1
T94479DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P23443RPS6KB1
T94479DI0419Ulcerative colitis[ICD-11: DD71]P23443RPS6KB1
T91661DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P55263ADK
T49898DI0062Breast cancer[ICD-11: 2C60-2C6Y]P06493CDK1
T49898DI0238Lung cancer[ICD-11: 2C25]P06493CDK1
T49898DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P06493CDK1
T49898DI0250Mature B-cell lymphoma[ICD-11: 2A85]P06493CDK1
T49898DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06493CDK1
T20973DI0308Obesity[ICD-11: 5B80-5B81]Q00535CDK5
T07663DI0190Hypertension[ICD-11: BA00-BA04]O76074PDE5A
T07663DI0213Innate/adaptive immunodeficiency[ICD-11: 4A00]O76074PDE5A
T07663DI0378Sexual dysfunction[ICD-11: HA00-HA01]O76074PDE5A
T07663DI0411Tonus and reflex abnormality[ICD-11: MB47]O76074PDE5A
T24587DI0369Sarcoma[ICD-11: 2A60-2C35]P16455MGMT
T99089DI0252Melanoma[ICD-11: 2C30]P15056BRAF
T46781DI0009Acute diabete complication[ICD-11: 5A2Y]Q96GD4AURKB
T46781DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q96GD4AURKB
T13075DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P48729CSNK1A1
T13075DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P48729CSNK1A1
T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
T23276DI0036Arteries/arterioles disorder[ICD-11: BD52]P11137MAP2
T23276DI0252Melanoma[ICD-11: 2C30]P11137MAP2
T23276DI0326Pancreatic cancer[ICD-11: 2C10]P11137MAP2
T23276DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11137MAP2
T97136DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q9BUB5MKNK1
T97136DI0095Colorectal cancer[ICD-11: 2B91]Q9BUB5MKNK1
T97136DI0235Liver cancer[ICD-11: 2C12]Q9BUB5MKNK1
T97136DI0241Lymphoma[ICD-11: 2A80-2A86]Q9BUB5MKNK1
T97136DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9BUB5MKNK1
T11911DI0285Myelopathy[ICD-11: 8B42]Q92952KCNN1
T04388DI0285Myelopathy[ICD-11: 8B42]Q9UGI6KCNN3
T65501DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9UBC3DNMT3B
T86271DI0285Myelopathy[ICD-11: 8B42]Q9H2S1KCNN2
T88531DI0009Acute diabete complication[ICD-11: 5A2Y]O43194GPR39
T68470DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O94782USP1
T07584DI0339Postoperative inflammation[ICD-11: 1A00-CA43]Q92995USP13

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