Pseudobaptigenin



Compound IDCDAMM02603
Common namePseudobaptigenin
IUPAC name3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-4-one
Molecular formulaC16H10O5

Experimental data

Retention time3.98
Adduct[M+H]+
Actual mz283.061
Theoretical mz283.06
Error2.91
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score8.9198

Identifiers and class information

Inchi keyKNJNBKINYHZUGC-UHFFFAOYSA-N
SmilesO=C1C2=CC=C(O)C=C2OC=C1C=3C=CC=4OCOC4C3
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)2
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)282.252
Computed dipole moment(dipole)3.397
Total solvent accessible surface area (SASA)467.654
Hydrophobic component of SASA (FOSA)72.601
Hydrophilic component of SASA (FISA)95.152
Pie component of the SASA (PISA)299.9
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)806.499
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)4.75
Free energy of solvation of dipole (dip^2/V)0.0143049
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0101571
Globularity descriptor (glob)0.896003
Predicted polarizability in cubic angstroms (QPpolrz)27.702
Predicted hexadecane/gas partition coefficient (QPlogPC16)8.867
Predicted octanol/gas partition coefficient (QPlogPoct)13.211
Predicted water/gas partition coefficient (QPlogPw)9.234
Predicted octanol/water partition coefficient (QPlogPo/w)2.087
Predicted aqueous solubility (QPlogS)-2.88
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.145
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.645
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1240.43
Predicted brain/blood partition coefficient (QPlogBB)-0.347
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)624.438
Predicted skin permeability, log Kp (QPlogKp)-2.025
PM3 calculated ionization potential (IP(ev))8.938
PM3 calculated electron affinity (EA(eV))0.606
Number of likely metabolic reactions (#metab)1
Prediction of binding to human serum albumin (QPlogKhsa)-0.14
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)94.533
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)76.803
Number of nitrogen and oxygen atoms (#NandO)5
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
Q99705MCHR1Melanin-concentrating hormone receptor 1T09572SEA
Q92731ESR2Estrogen receptor betaT80896SEA
Q07869PPARAPeroxisome proliferator-activated receptor alphaT86591SwissTargetPrediction
P03372ESR1Estrogen receptor alphaT02506SEA
P08183ABCB1P-glycoprotein 1T25258SwissTargetPrediction
P11474ESRRAEstrogen-related receptor alphaT72841SEA
O95718ESRRBEstrogen-related receptor betaT42025SEA
P16050ALOX15Arachidonate 15-lipoxygenaseT16042SEA
P18054ALOX12Arachidonate 12-lipoxygenaseT35527SEA
P36897TGFBR1TGF-beta receptor type IT53389SEA
P49759CLK1Dual specificty protein kinase CLK1T46685SEA
Q9Y463DYRK1BDual specificity tyrosine-phosphorylation-regulated kinase 1BT82720SEA
P25101EDNRAEndothelin receptor ET-AT23499SEA
P49761CLK3Dual specificity protein kinase CLK3T21585SEA
P17936IGFBP3Insulin-like growth factor binding protein 3T33455SEA
P60568IL2Interleukin-2T61698SEA
P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SEA
P24530EDNRBEndothelin receptor ET-BT92828SEA
P47989XDHXanthine dehydrogenaseT40954SEA
Q16678CYP1B1Cytochrome P450 1B1T92521SEA
P16152CBR1Carbonyl reductase [NADPH] 1T70518SEA
Q13332PTPRSReceptor-type tyrosine-protein phosphatase ST10147SEA
Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
P36896ACVR1BActivin receptor type-1BT47594SEA
P43354NR4A2Orphan nuclear receptor NURR1T67163SEA
P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T09572DI0308Obesity[ICD-11: 5B80-5B81]Q99705MCHR1
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
T86591DI0187Hyperlipidemia[ICD-11: 5C80]Q07869PPARA
T86591DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q07869PPARA
T86591DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q07869PPARA
T02506DI0106COVID-19[ICD-11: 1D6Y]P03372ESR1
T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
T72841DI0366Rheumatoid arthritis[ICD-11: FA20]P11474ESRRA
T53389DI0035Arterial occlusive disease[ICD-11: BD40]P36897TGFBR1
T53389DI0238Lung cancer[ICD-11: 2C25]P36897TGFBR1
T23499DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P25101EDNRA
T23499DI0356Pulmonary hypertension[ICD-11: BB01]P25101EDNRA
T23499DI0425Urinary system clinical symptom[ICD-11: MF8Y]P25101EDNRA
T33455DI0115Dementia[ICD-11: 6D80-6D8Z]P17936IGFBP3
T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2
T99641DI0396Substance abuse[ICD-11: 6C40]P30837ALDH1B1
T92828DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P24530EDNRB
T92828DI0356Pulmonary hypertension[ICD-11: BB01]P24530EDNRB
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
T99641DI0396Substance abuse[ICD-11: 6C40]P30837ALDH1B1

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