Chalcone



Compound IDCDAMM02327
Common nameChalcone
IUPAC name1,3-diphenylprop-2-en-1-one
Molecular formulaC15H12O

Experimental data

Retention time12.79
Adduct[2M+Na]+
Actual mz439.166
Theoretical mz439.167
Error1.86
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.1964

Identifiers and class information

Inchi keyDQFBYFPFKXHELB-VAWYXSNFSA-N
SmilesO=C(C=CC=1C=CC=CC1)C=2C=CC=CC2
SuperclassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids

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)4
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)208.259
Computed dipole moment(dipole)3.561
Total solvent accessible surface area (SASA)476.058
Hydrophobic component of SASA (FOSA)13.259
Hydrophilic component of SASA (FISA)44.778
Pie component of the SASA (PISA)418.021
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)778.694
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)2
Free energy of solvation of dipole (dip^2/V)0.0162806
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.859837
Predicted polarizability in cubic angstroms (QPpolrz)26.433
Predicted hexadecane/gas partition coefficient (QPlogPC16)8.605
Predicted octanol/gas partition coefficient (QPlogPoct)9.628
Predicted water/gas partition coefficient (QPlogPw)5.1
Predicted octanol/water partition coefficient (QPlogPo/w)3.571
Predicted aqueous solubility (QPlogS)-3.562
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.287
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.794
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)3726.2
Predicted brain/blood partition coefficient (QPlogBB)-0.081
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2050.32
Predicted skin permeability, log Kp (QPlogKp)-0.488
PM3 calculated ionization potential (IP(ev))9.394
PM3 calculated electron affinity (EA(eV))0.878
Number of likely metabolic reactions (#metab)0
Prediction of binding to human serum albumin (QPlogKhsa)0.174
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)26.995
Number of nitrogen and oxygen atoms (#NandO)1
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
P36544CHRNA7Neuronal acetylcholine receptor protein alpha-7 subunitT34429SEA
O15379HDAC3Histone deacetylase 3T05090SEA
P21397MAOAMonoamine oxidase AT83875SwissTargetPrediction and SEA
P02766TTRTransthyretinT86462SEA
P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
P43166CA7Carbonic anhydrase VIIT37541SEA
P23280CA6Carbonic anhydrase VIT06569SEA
Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
P27338MAOBMonoamine oxidase BT83011SwissTargetPrediction and SEA
P39086GRIK1Glutamate receptor ionotropic kainate 1T73495SEA
Q13002GRIK2Glutamate receptor ionotropic kainate 2T58178SEA
P15121AKR1B1Aldose reductaseT26623SEA
Q9UQL6HDAC5Histone deacetylase 5T07930SEA
Q8WUI4HDAC7Histone deacetylase 7T98698SEA
P56524HDAC4Histone deacetylase 4T63816SEA
Q9UKV0HDAC9Histone deacetylase 9T03687SEA
Q92769HDAC2Histone deacetylase 2T51191SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
P42330AKR1C3Aldo-keto-reductase family 1 member C3T60857SEA
Q6B0I6KDM4DLysine-specific demethylase 4DT17036SEA
P11926ODC1Ornithine decarboxylaseT60366SEA
P80404ABATGamma-amino-N-butyrate transaminaseT59045SEA
P08253MMP2Matrix metalloproteinase 2T68251SEA
P14780MMP9Matrix metalloproteinase 9T54156SEA
P03372ESR1Estrogen receptor alphaT02506SEA
P03956MMP1Matrix metalloproteinase 1T52450SEA
Q9Y4C1KDM3ALysine-specific demethylase 3AT25362SEA
P13726F3Coagulation factor VII/tissue factorT72702SEA
P08183ABCB1P-glycoprotein 1T25258SEA
P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
P43116PTGER2Prostanoid EP2 receptorT38529SEA
Q15722LTB4RLeukotriene B4 receptor 1T59626SEA
Q9NR96TLR9Toll-like receptor (TLR7/TLR9)T11451SEA
P08263GSTA1Glutathione S-transferase A1T17221SEA
P35408PTGER4Prostanoid EP4 receptorT18876SEA
P43115PTGER3Prostanoid EP3 receptorT85467SEA
Q16875PFKFB36-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3T23787SEA
Q9UNQ0ABCG2ATP-binding cassette sub-family G member 2T56556SEA
P00374DHFRDihydrofolate reductaseT17345SEA
Q07973CYP24A1Cytochrome P450 24A1T92458SEA
P22001KCNA3Voltage-gated potassium channel subunit Kv1.3T76914SEA
P42224STAT1Signal transducer and activator of transcription 1-alpha/betaT64205SEA
Q16678CYP1B1Cytochrome P450 1B1T92521SEA
P10636MAPTMicrotubule-associated protein tauT45593SEA
P19438TNFRSF1ATumor necrosis factor receptor R1T86552SEA
P37840SNCAAlpha-synucleinT03644SEA
Q16236NFE2L2Nuclear factor erythroid 2-related factor 2T88505SEA
Q96DB2HDAC11Histone deacetylase 11T97903SEA
O94759TRPM2Transient receptor potential cation channel subfamily M member 2T78205SEA
Q969S8HDAC10Histone deacetylase 10T94324SEA
Q9Y271CYSLTR1Cysteinyl leukotriene receptor 1T71192SEA
Q03405PLAURUrokinase plasminogen activator surface receptorT74363SEA
O75884RBBP9Putative hydrolase RBBP9T12084SEA
Q9H4B7TUBB1Tubulin beta-1 chainT84397SEA
Q9P0U3SENP1Sentrin-specific protease 1T96435SEA
O95551TDP2Tyrosyl-DNA phosphodiesterase 2T04696SEA
P51649ALDH5A1Succinate semialdehyde dehydrogenaseT13259SEA
Q12882DPYDDihydropyrimidine dehydrogenaseT75890SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
P32249EBI2EBV-induced G-protein coupled receptor 2T59577SEA
Q9BY41HDAC8Histone deacetylase 8T28887SEA
P51843NR0B1Orphan nuclear receptor DAX-1T23191SEA
Q5T7T8COX1Prostaglandin G/H synthase 1T60529SEA
P10809HSPD1Mitochondrial matrix protein P1T11283SEA
P01100FOSProto-oncogene c-FosT28025SEA
P55011SLC12A2Na-K-Cl cotransporterT85581SEA
Q96LD8SENP8Deneddylase-1T13928SEA
Q9C000NLRP1NLR pyrin domain containing 1T86910SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T34429DI0101Corneal disease[ICD-11: 9A76-9A78]P36544CHRNA7
T34429DI0370Schizophrenia[ICD-11: 6A20]P36544CHRNA7
T05090DI0241Lymphoma[ICD-11: 2A80-2A86]O15379HDAC3
T05090DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O15379HDAC3
T83875DI0117Depression[ICD-11: 6A70-6A7Z]P21397MAOA
T83875DI0331Parkinsonism[ICD-11: 8A00]P21397MAOA
T86462DI0026Amyloidosis[ICD-11: 5D00]P02766TTR
T83145DI0218Irritable bowel syndrome[ICD-11: DD91]P19838NFKB1
T83145DI0366Rheumatoid arthritis[ICD-11: FA20]P19838NFKB1
T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
T06569DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P23280CA6
T06569DI0372Seborrhoeic dermatitis[ICD-11: EA81]P23280CA6
T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
T83011DI0115Dementia[ICD-11: 6D80-6D8Z]P27338MAOB
T83011DI0117Depression[ICD-11: 6A70-6A7Z]P27338MAOB
T83011DI0190Hypertension[ICD-11: BA00-BA04]P27338MAOB
T83011DI0243Malaria[ICD-11: 1F40-1F45]P27338MAOB
T83011DI0264Migraine[ICD-11: 8A80]P27338MAOB
T83011DI0331Parkinsonism[ICD-11: 8A00]P27338MAOB
T73495DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P39086GRIK1
T73495DI0396Substance abuse[ICD-11: 6C40]P39086GRIK1
T26623DI0298Neuropathy[ICD-11: 8C0Z]P15121AKR1B1
T26623DI0366Rheumatoid arthritis[ICD-11: FA20]P15121AKR1B1
T63816DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P56524HDAC4
T51191DI0241Lymphoma[ICD-11: 2A80-2A86]Q92769HDAC2
T51191DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q92769HDAC2
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
T60857DI0145Female pelvic pain[ICD-11: GA34]P42330AKR1C3
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
T59045DI0060Brain cancer[ICD-11: 2A00]P80404ABAT
T59045DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P80404ABAT
T59045DI0135Epileptic encephalopathy[ICD-11: 8A62]P80404ABAT
T59045DI0266Mineral deficiency[ICD-11: 5B5K]P80404ABAT
T59045DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P80404ABAT
T68251DI0238Lung cancer[ICD-11: 2C25]P08253MMP2
T54156DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P14780MMP9
T54156DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P14780MMP9
T54156DI0395Stomach cancer[ICD-11: 2B72]P14780MMP9
T54156DI0419Ulcerative colitis[ICD-11: DD71]P14780MMP9
T02506DI0106COVID-19[ICD-11: 1D6Y]P03372ESR1
T52450DI0238Lung cancer[ICD-11: 2C25]P03956MMP1
T72702DI0075Cervical cancer[ICD-11: 2C77]P13726F3
T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
T83145DI0218Irritable bowel syndrome[ICD-11: DD91]P19838NFKB1
T83145DI0366Rheumatoid arthritis[ICD-11: FA20]P19838NFKB1
T38529DI0003Abortion[ICD-11: JA00]P43116PTGER2
T38529DI0102Coronary atherosclerosis[ICD-11: BA52]P43116PTGER2
T38529DI0121Diabetic foot ulcer[ICD-11: BD54]P43116PTGER2
T38529DI0166Glaucoma[ICD-11: 9C61]P43116PTGER2
T38529DI0356Pulmonary hypertension[ICD-11: BB01]P43116PTGER2
T38529DI0378Sexual dysfunction[ICD-11: HA00-HA01]P43116PTGER2
T38529DI0413Transplant rejection[ICD-11: NE84]P43116PTGER2
T59626DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]Q15722LTB4R
T59626DI0355Pulmonary disease[ICD-11: 1B10-1F85]Q15722LTB4R
T59626DI0361Renal cell carcinoma[ICD-11: 2C90]Q15722LTB4R
T11451DI0095Colorectal cancer[ICD-11: 2B91]Q9NR96TLR9
T11451DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]Q9NR96TLR9
T11451DI0252Melanoma[ICD-11: 2C30]Q9NR96TLR9
T11451DI0346Prostate cancer[ICD-11: 2C82]Q9NR96TLR9
T18876DI0037Asthma[ICD-11: CA23]P35408PTGER4
T18876DI0175Heart failure[ICD-11: BD10-BD1Z]P35408PTGER4
T18876DI0264Migraine[ICD-11: 8A80]P35408PTGER4
T18876DI0303Non-small-cell lung cancer[ICD-11: 2C25]P35408PTGER4
T18876DI0324Pain[ICD-11: MG30-MG3Z]P35408PTGER4
T18876DI0360Rectum cancer[ICD-11: 2B92]P35408PTGER4
T18876DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P35408PTGER4
T18876DI0414Transplanted organ/tissue[ICD-11: QB63]P35408PTGER4
T85467DI0166Glaucoma[ICD-11: 9C61]P43115PTGER3
T85467DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P43115PTGER3
T85467DI0414Transplanted organ/tissue[ICD-11: QB63]P43115PTGER3
T23787DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16875PFKFB3
T56556DI0218Irritable bowel syndrome[ICD-11: DD91]Q9UNQ0ABCG2
T56556DI0366Rheumatoid arthritis[ICD-11: FA20]Q9UNQ0ABCG2
T17345DI0207Indeterminate colitis[ICD-11: DD72]P00374DHFR
T17345DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P00374DHFR
T17345DI0416Tuberculosis[ICD-11: 1B10-1B12]P00374DHFR
T17345DI0427Urinary tract infection[ICD-11: GC08]P00374DHFR
T92458DI0351Psoriasis[ICD-11: EA90]Q07973CYP24A1
T76914DI0198Idiopathic inflammatory myopathy[ICD-11: 4A41]P22001KCNA3
T76914DI0351Psoriasis[ICD-11: EA90]P22001KCNA3
T76914DI0352Psoriatic arthritis[ICD-11: FA21]P22001KCNA3
T64205DI0383Skin and skin-structure infection[ICD-11: 1F28-1G0Z]P42224STAT1
T45593DI0012Acute myeloid leukaemia[ICD-11: 2A60]P10636MAPT
T45593DI0025Alzheimer disease[ICD-11: 8A20]P10636MAPT
T45593DI0265Mild neurocognitive disorder[ICD-11: 6D71]P10636MAPT
T86552DI0060Brain cancer[ICD-11: 2A00]P19438TNFRSF1A
T86552DI0321Ovarian cancer[ICD-11: 2C73]P19438TNFRSF1A
T03644DI0025Alzheimer disease[ICD-11: 8A20]P37840SNCA
T03644DI0044Autonomic nervous system disorder[ICD-11: 8D87]P37840SNCA
T03644DI0331Parkinsonism[ICD-11: 8A00]P37840SNCA
T88505DI0038Ataxic disorder[ICD-11: 8A03]Q16236NFE2L2
T94324DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q969S8HDAC10
T71192DI0037Asthma[ICD-11: CA23]Q9Y271CYSLTR1
T74363DI0286Myeloproliferative neoplasm[ICD-11: 2A20]Q03405PLAUR
T74363DI0404Thrombocytosis[ICD-11: 3B63]Q03405PLAUR
T84397DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9H4B7TUBB1
T13259DI0122Diagnostic imaging[ICD-11: N.A.]P51649ALDH5A1
T13259DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P51649ALDH5A1
T75890DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q12882DPYD
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
T60529DI0141Eye anterior segment structural developmental anomaly[ICD-11: LA11]Q5T7T8COX1
T60529DI0145Female pelvic pain[ICD-11: GA34]Q5T7T8COX1
T60529DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q5T7T8COX1
T60529DI0207Indeterminate colitis[ICD-11: DD72]Q5T7T8COX1
T60529DI0306Nutritional deficiency[ICD-11: 5B50-5B71]Q5T7T8COX1
T60529DI0320Osteoarthritis[ICD-11: FA00-FA05]Q5T7T8COX1
T60529DI0324Pain[ICD-11: MG30-MG3Z]Q5T7T8COX1
T60529DI0339Postoperative inflammation[ICD-11: 1A00-CA43]Q5T7T8COX1
T60529DI0366Rheumatoid arthritis[ICD-11: FA20]Q5T7T8COX1
T60529DI0372Seborrhoeic dermatitis[ICD-11: EA81]Q5T7T8COX1
T60529DI0416Tuberculosis[ICD-11: 1B10-1B12]Q5T7T8COX1
T60529DI0419Ulcerative colitis[ICD-11: DD71]Q5T7T8COX1
T11283DI0120Diabetes mellitus[ICD-11: 5A10]P10809HSPD1
T85581DI0175Heart failure[ICD-11: BD10-BD1Z]P55011SLC12A2

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