2,4-Diphenyl-1-butene



Compound IDCDAMM02373
Common name2,4-Diphenyl-1-butene
IUPAC name3-phenylbut-3-enylbenzene
Molecular formulaC16H16

Experimental data

Retention time0.41
Adduct[2M+K]+
Actual mz455.212
Theoretical mz455.213
Error3.2
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.1361

Identifiers and class information

Inchi keyPWSZACWUDDFZMQ-UHFFFAOYSA-N
SmilesC=C(C=1C=CC=CC1)CCC=2C=CC=CC2
SuperclassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids

Pharmacokinetic properties

Number of descriptor values(#stars)5
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)4
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)208.302
Computed dipole moment(dipole)0.057
Total solvent accessible surface area (SASA)491.256
Hydrophobic component of SASA (FOSA)90.457
Hydrophilic component of SASA (FISA)0
Pie component of the SASA (PISA)400.799
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)820.126
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)0
Free energy of solvation of dipole (dip^2/V)3.9e-06
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.862537
Predicted polarizability in cubic angstroms (QPpolrz)27.927
Predicted hexadecane/gas partition coefficient (QPlogPC16)8.608
Predicted octanol/gas partition coefficient (QPlogPoct)8.612
Predicted water/gas partition coefficient (QPlogPw)2.296
Predicted octanol/water partition coefficient (QPlogPo/w)5.999
Predicted aqueous solubility (QPlogS)-6.353
Conformation-independent predicted aqueous solubility (CIQPlogS)-6.353
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.668
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)9906.04
Predicted brain/blood partition coefficient (QPlogBB)0.373
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)5899.29
Predicted skin permeability, log Kp (QPlogKp)0.276
PM3 calculated ionization potential (IP(ev))9.189
PM3 calculated electron affinity (EA(eV))0.055
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)0.829
Predicted qualitative human oral absorption (HumanOralAbsorption)1
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)0
Number of nitrogen and oxygen atoms (#NandO)0
Number of violations of Lipinski’s rule of five (RuleOfFive)1
Number of violations of Jorgensen’s rule of three (RuleOfThree)1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
Q16853AOC3Amine oxidase, copper containingT69619SEA
Q99720SIGMAR1Sigma opioid receptorT46360SEA
P15144ANPEPAminopeptidase NT67272SEA
P21397MAOAMonoamine oxidase AT83875SEA
Q96RJ0TAAR1Trace amine-associated receptor 1 (by homology)T99524SEA
Q05940SLC18A2Synaptic vesicular amine transporter (by homology)T48873SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
P42330AKR1C3Aldo-keto-reductase family 1 member C3T60857SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
O14842FFAR1Free fatty acid receptor 1T25608SEA
Q9Y4C1KDM3ALysine-specific demethylase 3AT25362SEA
P23946CMA1ChymaseT05114SEA
P41229KDM5CLysine-specific demethylase 5CT85540SEA
Q9Y2K7KDM2ALysine-specific demethylase 2AT71949SEA
P15085CPA1Carboxypeptidase A1T33966SEA
Q9Y4D2DAGLASn1-specific diacylglycerol lipase alphaT03150SEA
P09601HMOX1Heme oxygenase 1 (by homology)T25703SEA
P08311CTSGCathepsin GT86385SEA
Q9P0U3SENP1Sentrin-specific protease 1T96435SEA
O95822MLYCDMalonyl-CoA decarboxylaseT98078SEA
O95749GGPS1GeranyltranstransferaseT86528SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
Q9BY41HDAC8Histone deacetylase 8T28887SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T69619DI0190Hypertension[ICD-11: BA00-BA04]Q16853AOC3
T46360DI0105Cough[ICD-11: MD12]Q99720SIGMAR1
T67272DI0351Psoriasis[ICD-11: EA90]P15144ANPEP
T83875DI0117Depression[ICD-11: 6A70-6A7Z]P21397MAOA
T83875DI0331Parkinsonism[ICD-11: 8A00]P21397MAOA
T99524DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]Q96RJ0TAAR1
T99524DI0149Focal/segmental autonomic disorder[ICD-11: 8D8A]Q96RJ0TAAR1
T99524DI0290Narcolepsy[ICD-11: 7A20]Q96RJ0TAAR1
T48873DI0079Choreiform disorder[ICD-11: 8A01]Q05940SLC18A2
T48873DI0125Dissociative neurological symptom disorder[ICD-11: 6B60]Q05940SLC18A2
T48873DI0129Dystonic disorder[ICD-11: 8A02]Q05940SLC18A2
T48873DI0137Essential hypertension[ICD-11: BA00]Q05940SLC18A2
T48873DI0190Hypertension[ICD-11: BA00-BA04]Q05940SLC18A2
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
T60857DI0145Female pelvic pain[ICD-11: GA34]P42330AKR1C3
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
T25608DI0417Type 2 diabetes mellitus[ICD-11: 5A11]O14842FFAR1
T05114DI0039Atopic eczema[ICD-11: EA80]P23946CMA1
T05114DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P23946CMA1
T05114DI0169Gram-positive bacterial infection[ICD-11: 1B74-1F40]P23946CMA1
T05114DI0175Heart failure[ICD-11: BD10-BD1Z]P23946CMA1
T05114DI0229Left ventricular failure[ICD-11: BD11]P23946CMA1
T05114DI0287Myocardial infarction[ICD-11: BA41-BA43]P23946CMA1
T25703DI0294Neonatal hyperbilirubinaemia[ICD-11: KA87]P09601HMOX1
T86385DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P08311CTSG
T86528DI0057Bone paget disease[ICD-11: FB85]O95749GGPS1
T86528DI0237Low bone mass disorder[ICD-11: FB83]O95749GGPS1
T86528DI0267Mineral excesses[ICD-11: 5B91]O95749GGPS1
T86528DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]O95749GGPS1
T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
T28887DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9BY41HDAC8

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