Eriodictyol



Compound IDCDAMM00106
Common nameEriodictyol
IUPAC name(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
Molecular formulaC15H12O6

Experimental data

Retention time55.05
Adduct[M+H]+
Actual mz289.07
Theoretical mz289.071
Error2.62
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.787

Identifiers and class information

Inchi keySBHXYTNGIZCORC-ZDUSSCGKSA-N
SmilesC1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
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)-2
Molecular weight (mol_MW)288.256
Computed dipole moment(dipole)3.58
Total solvent accessible surface area (SASA)511.178
Hydrophobic component of SASA (FOSA)48.027
Hydrophilic component of SASA (FISA)246.232
Pie component of the SASA (PISA)216.92
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)857.919
Number of hydrogen bond donors (donorHB)3
Number of hydrogen bond acceptors (accptHB)4.75
Free energy of solvation of dipole (dip^2/V)0.0149427
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0160947
Globularity descriptor (glob)0.854194
Predicted polarizability in cubic angstroms (QPpolrz)27.683
Predicted hexadecane/gas partition coefficient (QPlogPC16)10.068
Predicted octanol/gas partition coefficient (QPlogPoct)16.565
Predicted water/gas partition coefficient (QPlogPw)12.29
Predicted octanol/water partition coefficient (QPlogPo/w)0.943
Predicted aqueous solubility (QPlogS)-3.17
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.903
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.926
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)45.802
Predicted brain/blood partition coefficient (QPlogBB)-1.927
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)17.657
Predicted skin permeability, log Kp (QPlogKp)-4.909
PM3 calculated ionization potential (IP(ev))9.004
PM3 calculated electron affinity (EA(eV))0.44
Number of likely metabolic reactions (#metab)6
Prediction of binding to human serum albumin (QPlogKhsa)-0.188
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)62.194
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)122.746
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
O43570CA12Carbonic anhydrase XIIT16987SEA
P43166CA7Carbonic anhydrase VIIT37541SEA
P23280CA6Carbonic anhydrase VIT06569SEA
P22748CA4Carbonic anhydrase IVT53378SEA
P27338MAOBMonoamine oxidase BT83011SEA
P11926ODC1Ornithine decarboxylaseT60366SEA
Q92731ESR2Estrogen receptor betaT80896SEA
P11511CYP19A1Cytochrome P450 19A1T13260SEA
P03372ESR1Estrogen receptor alphaT02506SEA
P20151KLK2Kallikrein 2T01908SEA
P15692VEGFAVascular endothelial growth factor AT20761SEA
P49763PGFPlacenta growth factorT70792SEA
Q9UNQ0ABCG2ATP-binding cassette sub-family G member 2T56556SEA
P47989XDHXanthine dehydrogenaseT40954SEA
P52209PGD6-phosphogluconate dehydrogenaseT76497SEA
Q16678CYP1B1Cytochrome P450 1B1T92521SEA
Q04760GLO1Glyoxalase IT88285SEA
Q9HC98NEK6Serine/threonine-protein kinase NEK6T78992SEA
P16152CBR1Carbonyl reductase [NADPH] 1T70518SEA
Q15717ELAVL1ELAV-like protein 1T78349SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
T06569DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P23280CA6
T06569DI0372Seborrhoeic dermatitis[ICD-11: EA81]P23280CA6
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
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
T13260DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11511CYP19A1
T13260DI0108Cushing syndrome[ICD-11: 5A70]P11511CYP19A1
T02506DI0106COVID-19[ICD-11: 1D6Y]P03372ESR1
T01908DI0213Innate/adaptive immunodeficiency[ICD-11: 4A00]P20151KLK2
T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
T70792DI0095Colorectal cancer[ICD-11: 2B91]P49763PGF
T56556DI0218Irritable bowel syndrome[ICD-11: DD91]Q9UNQ0ABCG2
T56556DI0366Rheumatoid arthritis[ICD-11: FA20]Q9UNQ0ABCG2
T40954DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]P47989XDH
T40954DI0266Mineral deficiency[ICD-11: 5B5K]P47989XDH
T76497DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P52209PGD
T88285DI0210Influenza[ICD-11: 1E30-1E32]Q04760GLO1
T70518DI0037Asthma[ICD-11: CA23]P16152CBR1

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