Hoslundin



Compound IDCDAMM01532
Common nameHoslundin
IUPAC name5-hydroxy-7-methoxy-6-(5-methoxy-6-methyl-4-oxopyran-3-yl)-2-phenylchromen-4-one
Molecular formulaC23H18O7

Experimental data

Retention time8.7
Adduct[M+H]+
Actual mz407.11
Theoretical mz407.112
Error5.34
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.7925

Identifiers and class information

Inchi keyFMCPZMXUDWPSID-UHFFFAOYSA-N
SmilesO=C1C=C(OC=2C=C(OC)C(=C(O)C12)C3=COC(=C(OC)C3=O)C)C=4C=CC=CC4
SuperclassPhenylpropanoids and polyketides
ClassFlavonoids

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)-1
Molecular weight (mol_MW)406.391
Computed dipole moment(dipole)6.11
Total solvent accessible surface area (SASA)685.226
Hydrophobic component of SASA (FOSA)262.596
Hydrophilic component of SASA (FISA)110.341
Pie component of the SASA (PISA)312.289
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1216.35
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)6.25
Free energy of solvation of dipole (dip^2/V)0.0306939
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.804211
Predicted polarizability in cubic angstroms (QPpolrz)42.938
Predicted hexadecane/gas partition coefficient (QPlogPC16)12.518
Predicted octanol/gas partition coefficient (QPlogPoct)17.959
Predicted water/gas partition coefficient (QPlogPw)9.517
Predicted octanol/water partition coefficient (QPlogPo/w)3.789
Predicted aqueous solubility (QPlogS)-5.279
Conformation-independent predicted aqueous solubility (CIQPlogS)-6.123
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.189
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)890.297
Predicted brain/blood partition coefficient (QPlogBB)-0.815
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)436.318
Predicted skin permeability, log Kp (QPlogKp)-2.069
PM3 calculated ionization potential (IP(ev))9.146
PM3 calculated electron affinity (EA(eV))0.792
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)0.307
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)101.249
Number of nitrogen and oxygen atoms (#NandO)7
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
P22303ACHEAcetylcholinesteraseT30082SEA
P29274ADORA2AAdenosine A2a receptorT77365SwissTargetPrediction
P30542ADORA1Adenosine A1 receptorT92072SwissTargetPrediction
O43570CA12Carbonic anhydrase XIIT16987SwissTargetPrediction
Q07820MCL1Induced myeloid leukemia cell differentiation protein Mcl-1T14912SwissTargetPrediction
Q99720SIGMAR1Sigma opioid receptorT46360SEA
Q96KS0EIT6HIF-prolyl hydroxylase 1T53904SwissTargetPrediction
P0DMS8ADORA3Adenosine A3 receptorT36059SwissTargetPrediction
P21397MAOAMonoamine oxidase AT83875SEA
P02766TTRTransthyretinT86462SEA
P05067APPBeta amyloid A4 proteinT87024SwissTargetPrediction
P00918CA2Carbonic anhydrase IIT20401SwissTargetPrediction
P43166CA7Carbonic anhydrase VIIT37541SwissTargetPrediction and SEA
P22748CA4Carbonic anhydrase IVT53378SwissTargetPrediction
P28335HTR2CSerotonin 2c (5-HT2c) receptorT83813SwissTargetPrediction
P14867GABRA1GABA-A receptor; alpha-1/beta-2/gamma-2T51487SwissTargetPrediction
P00747PLGPlasminogenT89034SwissTargetPrediction
Q6B0I6KDM4DLysine-specific demethylase 4DT17036SEA
P11926ODC1Ornithine decarboxylaseT60366SEA
P07339CTSDCathepsin DT67102SwissTargetPrediction
P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction
P09917ALOX5Arachidonate 5-lipoxygenaseT00140SEA
P33527ABCC1Multidrug resistance-associated protein 1T11288SEA
P08183ABCB1P-glycoprotein 1T25258SwissTargetPrediction and SEA
O95271TNKSTankyrase-1T83059SEA
P55072VCPTransitional endoplasmic reticulum ATPaseT12646SwissTargetPrediction
P56817BACE1Beta-secretase 1T79031SwissTargetPrediction
P18054ALOX12Arachidonate 12-lipoxygenaseT35527SEA
P41143OPRD1Delta opioid receptorT58992SwissTargetPrediction
Q15078CDK5R1Cyclin-dependent kinase 5/CDK5 activator 1T09513SwissTargetPrediction
P15692VEGFAVascular endothelial growth factor AT20761SwissTargetPrediction and SEA
Q9ULW8PADI3Protein-arginine deiminase type-3T36612SEA
Q9UM07PADI4Protein-arginine deiminase type-4T50429SEA
P25025CXCR2Interleukin-8 receptor BT56923SwissTargetPrediction
P60568IL2Interleukin-2T61698SEA
P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SEA
P49763PGFPlacenta growth factorT70792SwissTargetPrediction and SEA
Q9UNQ0ABCG2ATP-binding cassette sub-family G member 2T56556SwissTargetPrediction and SEA
Q9NPH5NOX4NADPH oxidase 4T29741SwissTargetPrediction and SEA
P47989XDHXanthine dehydrogenaseT40954SwissTargetPrediction and SEA
Q16678CYP1B1Cytochrome P450 1B1T92521SwissTargetPrediction and SEA
P16152CBR1Carbonyl reductase [NADPH] 1T70518SEA
Q13332PTPRSReceptor-type tyrosine-protein phosphatase ST10147SEA
P32754HPD4-hydroxyphenylpyruvate dioxygenaseT07137SwissTargetPrediction
Q9Y256RCE1Prenyl protein specific proteaseT10756SEA
Q9UJ67APAF1Caterpiller protein 1.1T08499SEA
Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
P49862KLK7Kallikrein-7T79155SEA
Q99417MYCBPMYCBP messenger RNAT37298SEA
P16220CREB1Cyclic AMP-responsive element-binding proteinT92098SEA
P43354NR4A2Orphan nuclear receptor NURR1T67163SEA
Q15717ELAVL1ELAV-like protein 1T78349SEA
Q96HK3CALMCalmodulinT39610SEA
Q9UK17KCND3Voltage-gated potassium channel Kv4.3T74500SEA
Q9GZT9EGLN1Egl nine homolog 1T32880SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T30082DI0025Alzheimer disease[ICD-11: 8A20]P22303ACHE
T30082DI0166Glaucoma[ICD-11: 9C61]P22303ACHE
T30082DI0282Myasthenia gravis[ICD-11: 8C6Y]P22303ACHE
T30082DI0313Oesophageal/gastroduodenal disorder[ICD-11: DD90]P22303ACHE
T30082DI0332Pediculosis[ICD-11: 1G00]P22303ACHE
T30082DI0421Unspecific substance harmful effect[ICD-11: NE6Z]P22303ACHE
T77365DI0319Orthostatic hypotension[ICD-11: BA21]P29274ADORA2A
T77365DI0331Parkinsonism[ICD-11: 8A00]P29274ADORA2A
T77365DI0359Radionuclide imaging[ICD-11: N.A.]P29274ADORA2A
T92072DI0319Orthostatic hypotension[ICD-11: BA21]P30542ADORA1
T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
T14912DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q07820MCL1
T14912DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]Q07820MCL1
T14912DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q07820MCL1
T14912DI0252Melanoma[ICD-11: 2C30]Q07820MCL1
T14912DI0274Multiple myeloma[ICD-11: 2A83]Q07820MCL1
T14912DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q07820MCL1
T46360DI0105Cough[ICD-11: MD12]Q99720SIGMAR1
T53904DI0010Acute disease anaemia[ICD-11: 3A90]Q96KS0EIT6
T36059DI0351Psoriasis[ICD-11: EA90]P0DMS8ADORA3
T36059DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P0DMS8ADORA3
T83875DI0117Depression[ICD-11: 6A70-6A7Z]P21397MAOA
T83875DI0331Parkinsonism[ICD-11: 8A00]P21397MAOA
T86462DI0026Amyloidosis[ICD-11: 5D00]P02766TTR
T87024DI0025Alzheimer disease[ICD-11: 8A20]P05067APP
T87024DI0122Diagnostic imaging[ICD-11: N.A.]P05067APP
T20401DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P00918CA2
T20401DI0137Essential hypertension[ICD-11: BA00]P00918CA2
T20401DI0166Glaucoma[ICD-11: 9C61]P00918CA2
T20401DI0175Heart failure[ICD-11: BD10-BD1Z]P00918CA2
T20401DI0214Insomnia[ICD-11: 7A00-7A0Z]P00918CA2
T20401DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00918CA2
T53378DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P22748CA4
T53378DI0166Glaucoma[ICD-11: 9C61]P22748CA4
T53378DI0372Seborrhoeic dermatitis[ICD-11: EA81]P22748CA4
T83813DI0117Depression[ICD-11: 6A70-6A7Z]P28335HTR2C
T83813DI0264Migraine[ICD-11: 8A80]P28335HTR2C
T83813DI0308Obesity[ICD-11: 5B80-5B81]P28335HTR2C
T83813DI0324Pain[ICD-11: MG30-MG3Z]P28335HTR2C
T83813DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P28335HTR2C
T51487DI0014Acute respiratory distress syndrome[ICD-11: CB00]P14867GABRA1
T51487DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P14867GABRA1
T51487DI0082Chronic insomnia[ICD-11: 7A00]P14867GABRA1
T51487DI0087Chronic pain[ICD-11: MG30]P14867GABRA1
T51487DI0101Corneal disease[ICD-11: 9A76-9A78]P14867GABRA1
T51487DI0112Cystitis[ICD-11: GC00]P14867GABRA1
T51487DI0117Depression[ICD-11: 6A70-6A7Z]P14867GABRA1
T51487DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P14867GABRA1
T51487DI0173Headache[ICD-11: 8A80-8A84]P14867GABRA1
T51487DI0214Insomnia[ICD-11: 7A00-7A0Z]P14867GABRA1
T51487DI0243Malaria[ICD-11: 1F40-1F45]P14867GABRA1
T51487DI0256Mental/behavioural/neurodevelopmental disorder[ICD-11: 6E20-6E8Z]P14867GABRA1
T51487DI0411Tonus and reflex abnormality[ICD-11: MB47]P14867GABRA1
T89034DI0030Angina pectoris[ICD-11: BA40]P00747PLG
T89034DI0052Bleeding disorder[ICD-11: GA20-GA21]P00747PLG
T89034DI0254Menopausal disorder[ICD-11: GA30]P00747PLG
T89034DI0287Myocardial infarction[ICD-11: BA41-BA43]P00747PLG
T89034DI0345Procedure injury[ICD-11: NE81]P00747PLG
T89034DI0357Pulmonary thromboembolism[ICD-11: BB00]P00747PLG
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
T67102DI0275Multiple sclerosis[ICD-11: 8A40]P07339CTSD
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
T00140DI0037Asthma[ICD-11: CA23]P09917ALOX5
T00140DI0147Filariasis[ICD-11: 1F66]P09917ALOX5
T00140DI0403Thrombocytopenia[ICD-11: 3B64]P09917ALOX5
T11288DI0167Gout[ICD-11: FA25]P33527ABCC1
T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
T83059DI0060Brain cancer[ICD-11: 2A00]O95271TNKS
T83059DI0062Breast cancer[ICD-11: 2C60-2C6Y]O95271TNKS
T83059DI0321Ovarian cancer[ICD-11: 2C73]O95271TNKS
T83059DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O95271TNKS
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
T79031DI0025Alzheimer disease[ICD-11: 8A20]P56817BACE1
T58992DI0059Bowel habit change[ICD-11: ME05]P41143OPRD1
T58992DI0218Irritable bowel syndrome[ICD-11: DD91]P41143OPRD1
T58992DI0324Pain[ICD-11: MG30-MG3Z]P41143OPRD1
T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
T56923DI0155Fungal infection[ICD-11: 1F29-1F2F]P25025CXCR2
T56923DI0324Pain[ICD-11: MG30-MG3Z]P25025CXCR2
T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2
T99641DI0396Substance abuse[ICD-11: 6C40]P30837ALDH1B1
T70792DI0095Colorectal cancer[ICD-11: 2B91]P49763PGF
T56556DI0218Irritable bowel syndrome[ICD-11: DD91]Q9UNQ0ABCG2
T56556DI0366Rheumatoid arthritis[ICD-11: FA20]Q9UNQ0ABCG2
T29741DI0146Fibrosis[ICD-11: GA14-GC01]Q9NPH5NOX4
T40954DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]P47989XDH
T40954DI0266Mineral deficiency[ICD-11: 5B5K]P47989XDH
T70518DI0037Asthma[ICD-11: CA23]P16152CBR1
T10147DI0057Bone paget disease[ICD-11: FB85]Q13332PTPRS
T07137DI0258Metabolism inborn error[ICD-11: 5C50]P32754HPD
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
T37298DI0235Liver cancer[ICD-11: 2C12]Q99417MYCBP
T39610DI0068Cardiac arrhythmia[ICD-11: BC9Z]Q96HK3CALM
T39610DI0243Malaria[ICD-11: 1F40-1F45]Q96HK3CALM
T39610DI0370Schizophrenia[ICD-11: 6A20]Q96HK3CALM
T74500DI0004Acidosis[ICD-11: 5C73]Q9UK17KCND3

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