Eriodictyol 7-(6-trans-p-coumaroylglucoside)



Compound IDCDAMM01648
Common nameEriodictyol 7-(6-trans-p-coumaroylglucoside)
IUPAC name[6-[[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
Molecular formulaC30H28O13

Experimental data

Retention time19.55
Adduct[M+K]+
Actual mz635.117
Theoretical mz635.116
Error1.17
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.1617

Identifiers and class information

Inchi keyOGVBUVNWHBXNFL-FPYGCLRLNA-N
SmilesO=C(OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C4=CC=C(O)C(O)=C4)C(O)C(O)C1O)C=CC5=CC=C(O)C=C5
SuperclassPhenylpropanoids and polyketides
ClassFlavonoids

Pharmacokinetic properties

Number of descriptor values(#stars)6
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)14
Number of reactive functional groups (#rtvFG)2
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)596.543
Computed dipole moment(dipole)4.151
Total solvent accessible surface area (SASA)798.481
Hydrophobic component of SASA (FOSA)142.931
Hydrophilic component of SASA (FISA)386.478
Pie component of the SASA (PISA)269.071
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1621.09
Number of hydrogen bond donors (donorHB)6
Number of hydrogen bond acceptors (accptHB)14.3
Free energy of solvation of dipole (dip^2/V)0.0106305
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0438679
Globularity descriptor (glob)0.835805
Predicted polarizability in cubic angstroms (QPpolrz)52.302
Predicted hexadecane/gas partition coefficient (QPlogPC16)19.035
Predicted octanol/gas partition coefficient (QPlogPoct)35.309
Predicted water/gas partition coefficient (QPlogPw)25.885
Predicted octanol/water partition coefficient (QPlogPo/w)0.694
Predicted aqueous solubility (QPlogS)-3.557
Conformation-independent predicted aqueous solubility (CIQPlogS)-6.538
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.472
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2.143
Predicted brain/blood partition coefficient (QPlogBB)-3.969
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.645
Predicted skin permeability, log Kp (QPlogKp)-6.35
PM3 calculated ionization potential (IP(ev))9.017
PM3 calculated electron affinity (EA(eV))0.918
Number of likely metabolic reactions (#metab)9
Prediction of binding to human serum albumin (QPlogKhsa)-0.302
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)0
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)235.369
Number of nitrogen and oxygen atoms (#NandO)13
Number of violations of Lipinski’s rule of five (RuleOfFive)3
Number of violations of Jorgensen’s rule of three (RuleOfThree)2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P43166CA7Carbonic anhydrase VIIT37541SEA
P23280CA6Carbonic anhydrase VIT06569SEA
P22748CA4Carbonic anhydrase IVT53378SEA
P11926ODC1Ornithine decarboxylaseT60366SEA
P20151KLK2Kallikrein 2T01908SEA
P60568IL2Interleukin-2T61698SEA
Q9NUW8TDP1Tyrosyl-DNA phosphodiesterase 1T33492SEA
P14679TYRTyrosinaseT97035SEA
Q9GZQ4NMUR2Neuromedin-U receptor 2T04210SEA
P47989XDHXanthine dehydrogenaseT40954SEA
Q16678CYP1B1Cytochrome P450 1B1T92521SEA
P16152CBR1Carbonyl reductase [NADPH] 1T70518SEA
O43826SLC37A4Glucose-6-phosphate translocaseT47306SEA
P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
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
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
T01908DI0213Innate/adaptive immunodeficiency[ICD-11: 4A00]P20151KLK2
T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2
T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
T40954DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]P47989XDH
T40954DI0266Mineral deficiency[ICD-11: 5B5K]P47989XDH
T70518DI0037Asthma[ICD-11: CA23]P16152CBR1
T99641DI0396Substance abuse[ICD-11: 6C40]P30837ALDH1B1

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