4\',7-Dihydroxy-2\',5-dimethoxyisoflavanone



Compound IDCDAMM02672
Common name4\',7-Dihydroxy-2\',5-dimethoxyisoflavanone
IUPAC name7-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
Molecular formulaC17H16O6

Experimental data

Retention time9.53
Adduct[M+Na]+
Actual mz339.08
Theoretical mz339.084
Error13.32
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score8.4658

Identifiers and class information

Inchi keyVXWBAOPTFLXYTN-UHFFFAOYNA-N
SmilesO=C1C=2C(OC)=CC(O)=CC2OCC1C3=CC=C(O)C=C3OC
SuperclassPhenylpropanoids and polyketides
ClassIsoflavonoids

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)4
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)316.31
Computed dipole moment(dipole)1.133
Total solvent accessible surface area (SASA)563.331
Hydrophobic component of SASA (FOSA)239.69
Hydrophilic component of SASA (FISA)140.948
Pie component of the SASA (PISA)182.693
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)971.312
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)5.75
Free energy of solvation of dipole (dip^2/V)0.0013214
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0144351
Globularity descriptor (glob)0.841991
Predicted polarizability in cubic angstroms (QPpolrz)31.894
Predicted hexadecane/gas partition coefficient (QPlogPC16)9.937
Predicted octanol/gas partition coefficient (QPlogPoct)16.346
Predicted water/gas partition coefficient (QPlogPw)10.987
Predicted octanol/water partition coefficient (QPlogPo/w)2.111
Predicted aqueous solubility (QPlogS)-3.87
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.171
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.96
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)456.34
Predicted brain/blood partition coefficient (QPlogBB)-1.003
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)211.876
Predicted skin permeability, log Kp (QPlogKp)-3.09
PM3 calculated ionization potential (IP(ev))8.937
PM3 calculated electron affinity (EA(eV))0.269
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)-0.014
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)86.9
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)91.073
Number of nitrogen and oxygen atoms (#NandO)6
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 subunitT34429SwissTargetPrediction
P29274ADORA2AAdenosine A2a receptorT77365SwissTargetPrediction
P30542ADORA1Adenosine A1 receptorT92072SwissTargetPrediction
O15379HDAC3Histone deacetylase 3T05090SwissTargetPrediction
P02766TTRTransthyretinT86462SwissTargetPrediction
P42336PIK3CAPI3-kinase p110-alpha subunitT80276SwissTargetPrediction
P27338MAOBMonoamine oxidase BT83011SwissTargetPrediction
O60341KDM1ALysine-specific histone demethylase 1T16739SwissTargetPrediction
Q92769HDAC2Histone deacetylase 2T51191SwissTargetPrediction
P11926ODC1Ornithine decarboxylaseT60366SEA
P10275ARAndrogen ReceptorT11211SwissTargetPrediction
Q92731ESR2Estrogen receptor betaT80896SwissTargetPrediction and SEA
P35968KDRVascular endothelial growth factor receptor 2T80975SwissTargetPrediction
P11511CYP19A1Cytochrome P450 19A1T13260SwissTargetPrediction
P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction
P08254MMP3Matrix metalloproteinase 3T86702SwissTargetPrediction
P03372ESR1Estrogen receptor alphaT02506SwissTargetPrediction
Q9UM73ALKALK tyrosine kinase receptorT56418SwissTargetPrediction
Q07817BCL2L1Apoptosis regulator Bcl-XT56510SwissTargetPrediction
P35462DRD3Dopamine D3 receptorT02551SwissTargetPrediction
P11474ESRRAEstrogen-related receptor alphaT72841SwissTargetPrediction
O95718ESRRBEstrogen-related receptor betaT42025SwissTargetPrediction and SEA
Q15118PDK1Pyruvate dehydrogenase kinase isoform 1T20891SwissTargetPrediction
P14061HSD17B1Estradiol 17-beta-dehydrogenase 1T44011SwissTargetPrediction
P30291WEE1Serine/threonine-protein kinase WEE1T69991SwissTargetPrediction
P24941CDK2Cyclin-dependent kinase 2T70176SwissTargetPrediction
P36888FLT3Tyrosine-protein kinase receptor FLT3T74312SwissTargetPrediction
P11802CDK4Cyclin-dependent kinase 4T85799SwissTargetPrediction
O14965AURKASerine/threonine-protein kinase Aurora-AT87675SwissTargetPrediction
P78536ADAM17ADAM17T82393SwissTargetPrediction
P09237MMP7Matrix metalloproteinase 7T73475SwissTargetPrediction
P13497BMP1Bone morphogenetic protein 1T53350SwissTargetPrediction
P16050ALOX15Arachidonate 15-lipoxygenaseT16042SwissTargetPrediction
P18054ALOX12Arachidonate 12-lipoxygenaseT35527SwissTargetPrediction and SEA
P11387TOP1DNA topoisomerase IT09826SwissTargetPrediction
P49841GSK3BGlycogen synthase kinase-3 betaT70977SwissTargetPrediction
P07900HSP90AA1Heat shock protein HSP 90-alphaT18477SwissTargetPrediction
P47871GCGRGlucagon receptorT60182SwissTargetPrediction
P08581METHepatocyte growth factor receptorT40474SwissTargetPrediction
P35916FLT4Vascular endothelial growth factor receptor 3T07303SwissTargetPrediction
Q9HBH9MKNK2MAP kinase signal-integrating kinase 2T99160SwissTargetPrediction
P12931SRCTyrosine-protein kinase SRCT85943SwissTargetPrediction
P06870KLK1Kallikrein 1T40000SwissTargetPrediction
P20151KLK2Kallikrein 2T01908SwissTargetPrediction
P09619PDGFRBPlatelet-derived growth factor receptor betaT59102SwissTargetPrediction
P06493CDK1Cyclin-dependent kinase 1/cyclin B1T49898SwissTargetPrediction
O76074PDE5APhosphodiesterase 5AT07663SwissTargetPrediction
P15056BRAFSerine/threonine-protein kinase B-rafT99089SwissTargetPrediction
Q96GD4AURKBSerine/threonine-protein kinase Aurora-BT46781SwissTargetPrediction
Q9UNQ0ABCG2ATP-binding cassette sub-family G member 2T56556SwissTargetPrediction
P14679TYRTyrosinaseT97035SwissTargetPrediction and SEA
P16234PDGFRAPlatelet-derived growth factor receptorT53524SwissTargetPrediction
P19525EIF2AK2Interferon-induced, double-stranded RNA-activated protein kinaseT04831SwissTargetPrediction
Q9UIQ6LNPEPCystinyl aminopeptidaseT97537SEA
Q16678CYP1B1Cytochrome P450 1B1T92521SEA
P51512MMP16Matrix metalloproteinase 16T35824SwissTargetPrediction
P51511MMP15Matrix metalloproteinase 15T81658SwissTargetPrediction
P16152CBR1Carbonyl reductase [NADPH] 1T70518SEA
O00141SGK1Serine/threonine-protein kinase Sgk1T64682SwissTargetPrediction
Q9H4B7TUBB1Tubulin beta-1 chainT84397SwissTargetPrediction
P51843NR0B1Orphan nuclear receptor DAX-1T23191SEA
Q92887CMOATMultidrug resistance-associated protein 2T61792SEA

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
T77365DI0319Orthostatic hypotension[ICD-11: BA21]P29274ADORA2A
T77365DI0331Parkinsonism[ICD-11: 8A00]P29274ADORA2A
T77365DI0359Radionuclide imaging[ICD-11: N.A.]P29274ADORA2A
T92072DI0319Orthostatic hypotension[ICD-11: BA21]P30542ADORA1
T05090DI0241Lymphoma[ICD-11: 2A80-2A86]O15379HDAC3
T05090DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O15379HDAC3
T86462DI0026Amyloidosis[ICD-11: 5D00]P02766TTR
T80276DI0062Breast cancer[ICD-11: 2C60-2C6Y]P42336PIK3CA
T80276DI0151Follicular lymphoma[ICD-11: 2A80]P42336PIK3CA
T80276DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P42336PIK3CA
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
T16739DI0012Acute myeloid leukaemia[ICD-11: 2A60]O60341KDM1A
T16739DI0025Alzheimer disease[ICD-11: 8A20]O60341KDM1A
T16739DI0138Ewing sarcoma[ICD-11: 2B52]O60341KDM1A
T16739DI0238Lung cancer[ICD-11: 2C25]O60341KDM1A
T16739DI0241Lymphoma[ICD-11: 2A80-2A86]O60341KDM1A
T16739DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]O60341KDM1A
T16739DI0284Myelodysplastic syndrome[ICD-11: 2A37]O60341KDM1A
T16739DI0286Myeloproliferative neoplasm[ICD-11: 2A20]O60341KDM1A
T16739DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O60341KDM1A
T51191DI0241Lymphoma[ICD-11: 2A80-2A86]Q92769HDAC2
T51191DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q92769HDAC2
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
T11211DI0005Acne vulgaris[ICD-11: ED80]P10275AR
T11211DI0012Acute myeloid leukaemia[ICD-11: 2A60]P10275AR
T11211DI0021Alcoholic liver disease[ICD-11: DB94]P10275AR
T11211DI0062Breast cancer[ICD-11: 2C60-2C6Y]P10275AR
T11211DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P10275AR
T11211DI0145Female pelvic pain[ICD-11: GA34]P10275AR
T11211DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P10275AR
T11211DI0237Low bone mass disorder[ICD-11: FB83]P10275AR
T11211DI0247Mammary tumour[ICD-11: 2C60-2C6Z]P10275AR
T11211DI0346Prostate cancer[ICD-11: 2C82]P10275AR
T11211DI0401Testicular dysfunction[ICD-11: 5A81]P10275AR
T80896DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q92731ESR2
T80896DI0108Cushing syndrome[ICD-11: 5A70]Q92731ESR2
T80896DI0254Menopausal disorder[ICD-11: GA30]Q92731ESR2
T80896DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]Q92731ESR2
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
T13260DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11511CYP19A1
T13260DI0108Cushing syndrome[ICD-11: 5A70]P11511CYP19A1
T16347DI0009Acute diabete complication[ICD-11: 5A2Y]P18031PTPN1
T16347DI0062Breast cancer[ICD-11: 2C60-2C6Y]P18031PTPN1
T16347DI0308Obesity[ICD-11: 5B80-5B81]P18031PTPN1
T16347DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P18031PTPN1
T86702DI0101Corneal disease[ICD-11: 9A76-9A78]P08254MMP3
T86702DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]P08254MMP3
T86702DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P08254MMP3
T86702DI0275Multiple sclerosis[ICD-11: 8A40]P08254MMP3
T86702DI0287Myocardial infarction[ICD-11: BA41-BA43]P08254MMP3
T86702DI0320Osteoarthritis[ICD-11: FA00-FA05]P08254MMP3
T86702DI0366Rheumatoid arthritis[ICD-11: FA20]P08254MMP3
T02506DI0106COVID-19[ICD-11: 1D6Y]P03372ESR1
T56418DI0238Lung cancer[ICD-11: 2C25]Q9UM73ALK
T56418DI0251Mature T-cell lymphoma[ICD-11: 2A90]Q9UM73ALK
T56418DI0303Non-small-cell lung cancer[ICD-11: 2C25]Q9UM73ALK
T56510DI0286Myeloproliferative neoplasm[ICD-11: 2A20]Q07817BCL2L1
T02551DI0051Bipolar disorder[ICD-11: 6A60]P35462DRD3
T02551DI0331Parkinsonism[ICD-11: 8A00]P35462DRD3
T72841DI0366Rheumatoid arthritis[ICD-11: FA20]P11474ESRRA
T20891DI0241Lymphoma[ICD-11: 2A80-2A86]Q15118PDK1
T69991DI0321Ovarian cancer[ICD-11: 2C73]P30291WEE1
T69991DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P30291WEE1
T69991DI0429Uterine ligament/parametrium/uterine adnexa neoplasm[ICD-11: 2C72]P30291WEE1
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
T74312DI0012Acute myeloid leukaemia[ICD-11: 2A60]P36888FLT3
T74312DI0058Bone/articular cartilage neoplasm[ICD-11: 2F7B]P36888FLT3
T74312DI0095Colorectal cancer[ICD-11: 2B91]P36888FLT3
T74312DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]P36888FLT3
T74312DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P36888FLT3
T74312DI0248Mastocytosis[ICD-11: 2A21]P36888FLT3
T74312DI0250Mature B-cell lymphoma[ICD-11: 2A85]P36888FLT3
T74312DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P36888FLT3
T85799DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11802CDK4
T85799DI0238Lung cancer[ICD-11: 2C25]P11802CDK4
T85799DI0351Psoriasis[ICD-11: EA90]P11802CDK4
T87675DI0009Acute diabete complication[ICD-11: 5A2Y]O14965AURKA
T87675DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O14965AURKA
T82393DI0062Breast cancer[ICD-11: 2C60-2C6Y]P78536ADAM17
T82393DI0366Rheumatoid arthritis[ICD-11: FA20]P78536ADAM17
T73475DI0238Lung cancer[ICD-11: 2C25]P09237MMP7
T09826DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P11387TOP1
T09826DI0095Colorectal cancer[ICD-11: 2B91]P11387TOP1
T09826DI0238Lung cancer[ICD-11: 2C25]P11387TOP1
T09826DI0321Ovarian cancer[ICD-11: 2C73]P11387TOP1
T09826DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11387TOP1
T70977DI0288Myotonic disorder[ICD-11: 8C71]P49841GSK3B
T18477DI0015Acute upper respiratory infection[ICD-11: CA07]P07900HSP90AA1
T18477DI0037Asthma[ICD-11: CA23]P07900HSP90AA1
T60182DI0193Hypo-glycaemia[ICD-11: 5A41]P47871GCGR
T40474DI0238Lung cancer[ICD-11: 2C25]P08581MET
T40474DI0303Non-small-cell lung cancer[ICD-11: 2C25]P08581MET
T40474DI0407Thyroid cancer[ICD-11: 2D10]P08581MET
T07303DI0361Renal cell carcinoma[ICD-11: 2C90]P35916FLT4
T99160DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q9HBH9MKNK2
T99160DI0095Colorectal cancer[ICD-11: 2B91]Q9HBH9MKNK2
T99160DI0235Liver cancer[ICD-11: 2C12]Q9HBH9MKNK2
T99160DI0241Lymphoma[ICD-11: 2A80-2A86]Q9HBH9MKNK2
T99160DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9HBH9MKNK2
T85943DI0062Breast cancer[ICD-11: 2C60-2C6Y]P12931SRC
T85943DI0220Ischemia[ICD-11: 8B10-8B11]P12931SRC
T85943DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P12931SRC
T85943DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P12931SRC
T01908DI0213Innate/adaptive immunodeficiency[ICD-11: 4A00]P20151KLK2
T59102DI0009Acute diabete complication[ICD-11: 5A2Y]P09619PDGFRB
T59102DI0361Renal cell carcinoma[ICD-11: 2C90]P09619PDGFRB
T59102DI0403Thrombocytopenia[ICD-11: 3B64]P09619PDGFRB
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
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
T99089DI0252Melanoma[ICD-11: 2C30]P15056BRAF
T46781DI0009Acute diabete complication[ICD-11: 5A2Y]Q96GD4AURKB
T46781DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q96GD4AURKB
T56556DI0218Irritable bowel syndrome[ICD-11: DD91]Q9UNQ0ABCG2
T56556DI0366Rheumatoid arthritis[ICD-11: FA20]Q9UNQ0ABCG2
T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
T53524DI0160Gastrointestinal stromal tumour[ICD-11: 2B5B]P16234PDGFRA
T53524DI0225Kaposi sarcoma[ICD-11: 2B57]P16234PDGFRA
T53524DI0403Thrombocytopenia[ICD-11: 3B64]P16234PDGFRA
T70518DI0037Asthma[ICD-11: CA23]P16152CBR1
T64682DI0346Prostate cancer[ICD-11: 2C82]O00141SGK1
T84397DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9H4B7TUBB1

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