Balsoxine



Compound IDCDAMM00100
Common nameBalsoxine
IUPAC name5-(3,4-dimethoxyphenyl)-2-phenyl-1,3-oxazole
Molecular formulaC17H15NO3

Experimental data

Retention time26.78
Adduct[M+H]+
Actual mz282.112
Theoretical mz282.112
Error1.27
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score8.1019

Identifiers and class information

Inchi keyVABIMQUXFWWAPI-UHFFFAOYSA-N
SmilesCOC1=C(C=C(C=C1)C2=CN=C(O2)C3=CC=CC=C3)OC
SuperclassOrganoheterocyclic compounds
ClassAzoles

Pharmacokinetic properties

Number of descriptor values(#stars)1
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)2
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)281.31
Computed dipole moment(dipole)0.743
Total solvent accessible surface area (SASA)553.645
Hydrophobic component of SASA (FOSA)186.337
Hydrophilic component of SASA (FISA)20.752
Pie component of the SASA (PISA)346.556
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)939.435
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)3.5
Free energy of solvation of dipole (dip^2/V)0.0005871
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.837873
Predicted polarizability in cubic angstroms (QPpolrz)33.468
Predicted hexadecane/gas partition coefficient (QPlogPC16)9.462
Predicted octanol/gas partition coefficient (QPlogPoct)12.479
Predicted water/gas partition coefficient (QPlogPw)6.556
Predicted octanol/water partition coefficient (QPlogPo/w)3.982
Predicted aqueous solubility (QPlogS)-4.551
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.443
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.808
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)6296.63
Predicted brain/blood partition coefficient (QPlogBB)0.246
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)3614.86
Predicted skin permeability, log Kp (QPlogKp)-0.489
PM3 calculated ionization potential (IP(ev))8.512
PM3 calculated electron affinity (EA(eV))0.772
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)0.324
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
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)35.095
Number of nitrogen and oxygen atoms (#NandO)4
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
Q15125EBPAnti-estrogen binding site (AEBS)T25317SEA
O15229KMOKynurenine 3-monooxygenaseT50973SEA
P35968KDRVascular endothelial growth factor receptor 2T80975SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
O00206TLR4Toll-like receptor 4 (by homology)T81443SEA
P33527ABCC1Multidrug resistance-associated protein 1T11288SEA
P08183ABCB1P-glycoprotein 1T25258SEA
Q08499PDE4DPhosphodiesterase 4DT02001SEA
P51955NEK2Serine/threonine-protein kinase NEK2T49102SEA
P10721KITStem cell growth factor receptorT57700SEA
P09619PDGFRBPlatelet-derived growth factor receptor betaT59102SEA
Q07912TNK2Tyrosine kinase non-receptor protein 2T63220SEA
P10619CTSALysosomal protective proteinT37154SEA
Q13976PRKG1cGMP-dependent protein kinase 1 betaT78543SEA
Q04759PRKCQProtein kinase C thetaT23995SEA
P12268IMPDH2Inosine-5'-monophosphate dehydrogenase 2T89360SEA
O14976GAKSerine or threonine-protein kinase GAKT00043SEA
P27815PDE4APhosphodiesterase 4AT61744SEA
Q9UNQ0ABCG2ATP-binding cassette sub-family G member 2T56556SEA
P08236GUSBBeta-glucuronidaseT96413SEA
P16234PDGFRAPlatelet-derived growth factor receptorT53524SEA
P51608MECP2Methyl-CpG-binding protein 2T59686SEA
P08631HCKTyrosine-protein kinase HCKT31406SEA
Q04771ACVR1Activin receptor type-1T12091SEA
Q9UBF8PI4KBPI4-kinase beta subunitT12541SEA
P42224STAT1Signal transducer and activator of transcription 1-alpha/betaT64205SEA
Q16678CYP1B1Cytochrome P450 1B1T92521SEA
P28062PSMB8Proteasome subunit beta type-8T77350SEA
P19438TNFRSF1ATumor necrosis factor receptor R1T86552SEA
Q13332PTPRSReceptor-type tyrosine-protein phosphatase ST10147SEA
Q9UJ67APAF1Caterpiller protein 1.1T08499SEA
P16885PLCG2Phospholipase C-gamma-2T93922SEA
Q9Y337KLK5Kallikrein 5T11808SEA
P16220CREB1Cyclic AMP-responsive element-binding proteinT92098SEA
Q9UDU6HGFHepatocyte growth factorT83797SEA
P43354NR4A2Orphan nuclear receptor NURR1T67163SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T25317DI0366Rheumatoid arthritis[ICD-11: FA20]Q15125EBP
T80975DI0062Breast cancer[ICD-11: 2C60-2C6Y]P35968KDR
T80975DI0095Colorectal cancer[ICD-11: 2B91]P35968KDR
T80975DI0160Gastrointestinal stromal tumour[ICD-11: 2B5B]P35968KDR
T80975DI0244Malignant digestive organ neoplasm[ICD-11: 2C11]P35968KDR
T80975DI0361Renal cell carcinoma[ICD-11: 2C90]P35968KDR
T80975DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P35968KDR
T80975DI0395Stomach cancer[ICD-11: 2B72]P35968KDR
T80975DI0403Thrombocytopenia[ICD-11: 3B64]P35968KDR
T80975DI0407Thyroid cancer[ICD-11: 2D10]P35968KDR
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
T81443DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]O00206TLR4
T81443DI0346Prostate cancer[ICD-11: 2C82]O00206TLR4
T81443DI0375Sepsis[ICD-11: 1G40-1G41]O00206TLR4
T11288DI0167Gout[ICD-11: FA25]P33527ABCC1
T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
T02001DI0411Tonus and reflex abnormality[ICD-11: MB47]Q08499PDE4D
T57700DI0058Bone/articular cartilage neoplasm[ICD-11: 2F7B]P10721KIT
T57700DI0095Colorectal cancer[ICD-11: 2B91]P10721KIT
T57700DI0160Gastrointestinal stromal tumour[ICD-11: 2B5B]P10721KIT
T57700DI0250Mature B-cell lymphoma[ICD-11: 2A85]P10721KIT
T57700DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P10721KIT
T57700DI0361Renal cell carcinoma[ICD-11: 2C90]P10721KIT
T57700DI0403Thrombocytopenia[ICD-11: 3B64]P10721KIT
T59102DI0009Acute diabete complication[ICD-11: 5A2Y]P09619PDGFRB
T59102DI0361Renal cell carcinoma[ICD-11: 2C90]P09619PDGFRB
T59102DI0403Thrombocytopenia[ICD-11: 3B64]P09619PDGFRB
T37154DI0009Acute diabete complication[ICD-11: 5A2Y]P10619CTSA
T23995DI0413Transplant rejection[ICD-11: NE84]Q04759PRKCQ
T89360DI0413Transplant rejection[ICD-11: NE84]P12268IMPDH2
T00043DI0366Rheumatoid arthritis[ICD-11: FA20]O14976GAK
T61744DI0037Asthma[ICD-11: CA23]P27815PDE4A
T56556DI0218Irritable bowel syndrome[ICD-11: DD91]Q9UNQ0ABCG2
T56556DI0366Rheumatoid arthritis[ICD-11: FA20]Q9UNQ0ABCG2
T96413DI0242Lysosomal disease[ICD-11: 5C56]P08236GUSB
T53524DI0160Gastrointestinal stromal tumour[ICD-11: 2B5B]P16234PDGFRA
T53524DI0225Kaposi sarcoma[ICD-11: 2B57]P16234PDGFRA
T53524DI0403Thrombocytopenia[ICD-11: 3B64]P16234PDGFRA
T59686DI0215Intellectual development disorder[ICD-11: LD90]P51608MECP2
T31406DI0207Indeterminate colitis[ICD-11: DD72]P08631HCK
T12091DI0028Anemia[ICD-11: 3A00-3A9Z]Q04771ACVR1
T12091DI0274Multiple myeloma[ICD-11: 2A83]Q04771ACVR1
T12091DI0284Myelodysplastic syndrome[ICD-11: 2A37]Q04771ACVR1
T12091DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q04771ACVR1
T12541DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]Q9UBF8PI4KB
T12541DI0440Zoonotic viral diseaseICD-11: 1D6YQ9UBF8PI4KB
T64205DI0383Skin and skin-structure infection[ICD-11: 1F28-1G0Z]P42224STAT1
T77350DI0274Multiple myeloma[ICD-11: 2A83]P28062PSMB8
T86552DI0060Brain cancer[ICD-11: 2A00]P19438TNFRSF1A
T86552DI0321Ovarian cancer[ICD-11: 2C73]P19438TNFRSF1A
T10147DI0057Bone paget disease[ICD-11: FB85]Q13332PTPRS
T08499DI0087Chronic pain[ICD-11: MG30]Q9UJ67APAF1
T08499DI0167Gout[ICD-11: FA25]Q9UJ67APAF1
T08499DI0339Postoperative inflammation[ICD-11: 1A00-CA43]Q9UJ67APAF1
T08499DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9UJ67APAF1
T83797DI0030Angina pectoris[ICD-11: BA40]Q9UDU6HGF
T83797DI0081Chronic arterial occlusive disease[ICD-11: BD4Z]Q9UDU6HGF
T83797DI0121Diabetic foot ulcer[ICD-11: BD54]Q9UDU6HGF
T83797DI0168Graft-versus-host disease[ICD-11: 4B24]Q9UDU6HGF
T83797DI0298Neuropathy[ICD-11: 8C0Z]Q9UDU6HGF

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