Myricetin 3-sambubioside



Compound IDCDAMM02990
Common nameMyricetin 3-sambubioside
IUPAC name3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Molecular formulaC26H28O17

Experimental data

Retention time15.1
Adduct[M+H]+
Actual mz613.148
Theoretical mz613.14
Error12.11
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.5493

Identifiers and class information

Inchi keyMMKMIFKDPPAMLJ-UVUMLRNPNA-N
SmilesO=C1C(OC2OC(CO)C(O)C(O)C2OC3OCC(O)C(O)C3O)=C(OC=4C=C(O)C=C(O)C14)C=5C=C(O)C(O)=C(O)C5
SuperclassPhenylpropanoids and polyketides
ClassFlavonoids

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)10
    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)16
    Number of reactive functional groups (#rtvFG)2
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)612.497
    Computed dipole moment(dipole)3.34
    Total solvent accessible surface area (SASA)786.509
    Hydrophobic component of SASA (FOSA)187.222
    Hydrophilic component of SASA (FISA)445.298
    Pie component of the SASA (PISA)153.988
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1541.61
    Number of hydrogen bond donors (donorHB)10
    Number of hydrogen bond acceptors (accptHB)21.3
    Free energy of solvation of dipole (dip^2/V)0.0072373
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0856399
    Globularity descriptor (glob)0.820563
    Predicted polarizability in cubic angstroms (QPpolrz)46.738
    Predicted hexadecane/gas partition coefficient (QPlogPC16)18.936
    Predicted octanol/gas partition coefficient (QPlogPoct)42.836
    Predicted water/gas partition coefficient (QPlogPw)37.785
    Predicted octanol/water partition coefficient (QPlogPo/w)-3.122
    Predicted aqueous solubility (QPlogS)-1.909
    Conformation-independent predicted aqueous solubility (CIQPlogS)-3.869
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.17
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.593
    Predicted brain/blood partition coefficient (QPlogBB)-4.81
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.161
    Predicted skin permeability, log Kp (QPlogKp)-7.648
    PM3 calculated ionization potential (IP(ev))8.904
    PM3 calculated electron affinity (EA(eV))0.517
    Number of likely metabolic reactions (#metab)11
    Prediction of binding to human serum albumin (QPlogKhsa)-1.417
    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)295.124
    Number of nitrogen and oxygen atoms (#NandO)17
    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
    P22303ACHEAcetylcholinesteraseT30082SwissTargetPrediction
    O43570CA12Carbonic anhydrase XIIT16987SwissTargetPrediction and SEA
    Q16790CA9Carbonic anhydrase IXT64567SEA
    P00918CA2Carbonic anhydrase IIT20401SwissTargetPrediction
    P16083NQO2Quinone reductase 2T75498SwissTargetPrediction
    P43166CA7Carbonic anhydrase VIIT37541SwissTargetPrediction and SEA
    Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
    P22748CA4Carbonic anhydrase IVT53378SwissTargetPrediction and SEA
    P08913ADRA2AAlpha-2a adrenergic receptorT11448SwissTargetPrediction
    P15121AKR1B1Aldose reductaseT26623SwissTargetPrediction and SEA
    P18825ADRA2CAdrenergic receptor alpha-2T01777SwissTargetPrediction
    P33527ABCC1Multidrug resistance-associated protein 1T11288SEA
    P15692VEGFAVascular endothelial growth factor AT20761SEA
    P05230FGF1Acidic fibroblast growth factorT18639SEA
    P09038FGF2Basic fibroblast growth factorT31621SEA
    P60568IL2Interleukin-2T61698SEA
    P17931LGALS3Galectin-3T72038SEA
    P14679TYRTyrosinaseT97035SEA
    P51812RPS6KA3Ribosomal protein S6 kinase alpha 3T03279SwissTargetPrediction
    Q9NPH5NOX4NADPH oxidase 4T29741SwissTargetPrediction and SEA
    Q9GZQ4NMUR2Neuromedin-U receptor 2T04210SwissTargetPrediction and SEA
    P47989XDHXanthine dehydrogenaseT40954SwissTargetPrediction and SEA
    Q16678CYP1B1Cytochrome P450 1B1T92521SEA
    Q04760GLO1Glyoxalase IT88285SEA
    Q9HC98NEK6Serine/threonine-protein kinase NEK6T78992SEA
    P16152CBR1Carbonyl reductase [NADPH] 1T70518SEA
    P09382LGALS1Galectin-1T09544SEA
    Q13332PTPRSReceptor-type tyrosine-protein phosphatase ST10147SEA
    Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
    P05231IL6Interleukin-6T32578SEA
    Q15717ELAVL1ELAV-like protein 1T78349SEA
    P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SEA

    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
    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
    T75498DI0214Insomnia[ICD-11: 7A00-7A0Z]P16083NQO2
    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
    T11448DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P08913ADRA2A
    T11448DI0317Opioid use disorder[ICD-11: 6C43]P08913ADRA2A
    T11448DI0396Substance abuse[ICD-11: 6C40]P08913ADRA2A
    T26623DI0298Neuropathy[ICD-11: 8C0Z]P15121AKR1B1
    T26623DI0366Rheumatoid arthritis[ICD-11: FA20]P15121AKR1B1
    T01777DI0166Glaucoma[ICD-11: 9C61]P18825ADRA2C
    T01777DI0190Hypertension[ICD-11: BA00-BA04]P18825ADRA2C
    T01777DI0196Hypotension[ICD-11: BA20-BA21]P18825ADRA2C
    T01777DI0308Obesity[ICD-11: 5B80-5B81]P18825ADRA2C
    T01777DI0310Ocular disease[ICD-11: N.A.]P18825ADRA2C
    T01777DI0396Substance abuse[ICD-11: 6C40]P18825ADRA2C
    T11288DI0167Gout[ICD-11: FA25]P33527ABCC1
    T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
    T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
    T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
    T18639DI0081Chronic arterial occlusive disease[ICD-11: BD4Z]P05230FGF1
    T18639DI0102Coronary atherosclerosis[ICD-11: BA52]P05230FGF1
    T31621DI0005Acne vulgaris[ICD-11: ED80]P09038FGF2
    T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
    T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2
    T72038DI0190Hypertension[ICD-11: BA00-BA04]P17931LGALS3
    T72038DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P17931LGALS3
    T72038DI0252Melanoma[ICD-11: 2C30]P17931LGALS3
    T72038DI0302Non-alcoholic fatty liver disease[ICD-11: DB92]P17931LGALS3
    T72038DI0351Psoriasis[ICD-11: EA90]P17931LGALS3
    T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
    T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
    T03279DI0249Mature B-cell leukaemia[ICD-11: 2A82]P51812RPS6KA3
    T29741DI0146Fibrosis[ICD-11: GA14-GC01]Q9NPH5NOX4
    T40954DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]P47989XDH
    T40954DI0266Mineral deficiency[ICD-11: 5B5K]P47989XDH
    T88285DI0210Influenza[ICD-11: 1E30-1E32]Q04760GLO1
    T70518DI0037Asthma[ICD-11: CA23]P16152CBR1
    T10147DI0057Bone paget disease[ICD-11: FB85]Q13332PTPRS
    T32578DI0028Anemia[ICD-11: 3A00-3A9Z]P05231IL6
    T99641DI0396Substance abuse[ICD-11: 6C40]P30837ALDH1B1

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