Scoparone



Compound IDCDAMM00798
Common nameScoparone
IUPAC name6,7-dimethoxychromen-2-one
Molecular formulaC11H10O4

Experimental data

Retention time15.46
Adduct[M+H]+
Actual mz207.067
Theoretical mz207.065
Error8.81
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score8.275

Identifiers and class information

Inchi keyGUAFOGOEJLSQBT-UHFFFAOYSA-N
SmilesO=C1OC=2C=C(OC)C(OC)=CC2C=C1
SuperclassPhenylpropanoids and polyketides
ClassCoumarins and derivatives

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)2
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)206.198
Computed dipole moment(dipole)5.645
Total solvent accessible surface area (SASA)409.064
Hydrophobic component of SASA (FOSA)186.546
Hydrophilic component of SASA (FISA)72.019
Pie component of the SASA (PISA)150.499
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)669.836
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)4
Free energy of solvation of dipole (dip^2/V)0.0475688
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.905078
Predicted polarizability in cubic angstroms (QPpolrz)20.806
Predicted hexadecane/gas partition coefficient (QPlogPC16)6.117
Predicted octanol/gas partition coefficient (QPlogPoct)9.033
Predicted water/gas partition coefficient (QPlogPw)5.716
Predicted octanol/water partition coefficient (QPlogPo/w)1.395
Predicted aqueous solubility (QPlogS)-1.549
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.196
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.786
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2055.61
Predicted brain/blood partition coefficient (QPlogBB)-0.143
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1077.96
Predicted skin permeability, log Kp (QPlogKp)-2.125
PM3 calculated ionization potential (IP(ev))8.912
PM3 calculated electron affinity (EA(eV))0.968
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)-0.592
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)94.409
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)56.329
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
P22303ACHEAcetylcholinesteraseT30082SEA
O43570CA12Carbonic anhydrase XIIT16987SwissTargetPrediction and SEA
Q16790CA9Carbonic anhydrase IXT64567SwissTargetPrediction and SEA
P21917DRD4Dopamine D4 receptorT24983SEA
P21397MAOAMonoamine oxidase AT83875SEA
P00915CA1Carbonic anhydrase IT13201SwissTargetPrediction and SEA
P05067APPBeta amyloid A4 proteinT87024SEA
P43166CA7Carbonic anhydrase VIIT37541SwissTargetPrediction and SEA
P23280CA6Carbonic anhydrase VIT06569SwissTargetPrediction and SEA
Q9ULX7CA14Carbonic anhydrase XIVT31992SwissTargetPrediction and SEA
P22748CA4Carbonic anhydrase IVT53378SwissTargetPrediction and SEA
P27338MAOBMonoamine oxidase BT83011SEA
P11926ODC1Ornithine decarboxylaseT60366SEA
P06401PGRProgesterone receptorT22939SEA
P11511CYP19A1Cytochrome P450 19A1T13260SEA
P08183ABCB1P-glycoprotein 1T25258SEA
P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
Q08499PDE4DPhosphodiesterase 4DT02001SEA
P09619PDGFRBPlatelet-derived growth factor receptor betaT59102SEA
O14980XPO1Exportin-1T51407SEA
Q9UNQ0ABCG2ATP-binding cassette sub-family G member 2T56556SEA
P16234PDGFRAPlatelet-derived growth factor receptorT53524SEA
P22460KCNA5Voltage-gated potassium channel subunit Kv1.5T17569SEA
P47989XDHXanthine dehydrogenaseT40954SEA
P22001KCNA3Voltage-gated potassium channel subunit Kv1.3T76914SEA
Q16678CYP1B1Cytochrome P450 1B1T92521SEA
Q16236NFE2L2Nuclear factor erythroid 2-related factor 2T88505SEA
P41235HNF4AHepatocyte nuclear factor 4-alphaT15514SEA
Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
P49862KLK7Kallikrein-7T79155SEA
O15427SLC16A3Monocarboxylate transporter 4T31788SEA
Q9UK17KCND3Voltage-gated potassium channel Kv4.3T74500SEA

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
T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
T64567DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16790CA9
T24983DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P21917DRD4
T24983DI0370Schizophrenia[ICD-11: 6A20]P21917DRD4
T83875DI0117Depression[ICD-11: 6A70-6A7Z]P21397MAOA
T83875DI0331Parkinsonism[ICD-11: 8A00]P21397MAOA
T13201DI0166Glaucoma[ICD-11: 9C61]P00915CA1
T13201DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00915CA1
T87024DI0025Alzheimer disease[ICD-11: 8A20]P05067APP
T87024DI0122Diagnostic imaging[ICD-11: N.A.]P05067APP
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
T53378DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P22748CA4
T53378DI0166Glaucoma[ICD-11: 9C61]P22748CA4
T53378DI0372Seborrhoeic dermatitis[ICD-11: EA81]P22748CA4
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
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
T22939DI0062Breast cancer[ICD-11: 2C60-2C6Y]P06401PGR
T22939DI0100Contraceptive management[ICD-11: QA21]P06401PGR
T22939DI0255Menstrual cycle bleeding disorder[ICD-11: GA20]P06401PGR
T22939DI0344Preterm labour/delivery[ICD-11: JB00]P06401PGR
T22939DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06401PGR
T13260DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11511CYP19A1
T13260DI0108Cushing syndrome[ICD-11: 5A70]P11511CYP19A1
T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
T83145DI0218Irritable bowel syndrome[ICD-11: DD91]P19838NFKB1
T83145DI0366Rheumatoid arthritis[ICD-11: FA20]P19838NFKB1
T02001DI0411Tonus and reflex abnormality[ICD-11: MB47]Q08499PDE4D
T59102DI0009Acute diabete complication[ICD-11: 5A2Y]P09619PDGFRB
T59102DI0361Renal cell carcinoma[ICD-11: 2C90]P09619PDGFRB
T59102DI0403Thrombocytopenia[ICD-11: 3B64]P09619PDGFRB
T51407DI0234Liposarcoma[ICD-11: 2B59]O14980XPO1
T51407DI0274Multiple myeloma[ICD-11: 2A83]O14980XPO1
T51407DI0395Stomach cancer[ICD-11: 2B72]O14980XPO1
T56556DI0218Irritable bowel syndrome[ICD-11: DD91]Q9UNQ0ABCG2
T56556DI0366Rheumatoid arthritis[ICD-11: FA20]Q9UNQ0ABCG2
T53524DI0160Gastrointestinal stromal tumour[ICD-11: 2B5B]P16234PDGFRA
T53524DI0225Kaposi sarcoma[ICD-11: 2B57]P16234PDGFRA
T53524DI0403Thrombocytopenia[ICD-11: 3B64]P16234PDGFRA
T17569DI0030Angina pectoris[ICD-11: BA40]P22460KCNA5
T40954DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]P47989XDH
T40954DI0266Mineral deficiency[ICD-11: 5B5K]P47989XDH
T76914DI0198Idiopathic inflammatory myopathy[ICD-11: 4A41]P22001KCNA3
T76914DI0351Psoriasis[ICD-11: EA90]P22001KCNA3
T76914DI0352Psoriatic arthritis[ICD-11: FA21]P22001KCNA3
T88505DI0038Ataxic disorder[ICD-11: 8A03]Q16236NFE2L2
T74500DI0004Acidosis[ICD-11: 5C73]Q9UK17KCND3

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