Didymin



Compound IDCDAMM00546
Common nameDidymin
IUPAC name5-hydroxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Molecular formulaC28H34O14

Experimental data

Retention time13.31
Adduct[M+H]+
Actual mz595.203
Theoretical mz595.202
Error1.55
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.0375

Identifiers and class information

Inchi keyRMCRQBAILCLJGU-UHFFFAOYNA-N
SmilesO=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(OC)C=C5)C1
SuperclassPhenylpropanoids and polyketides
ClassFlavonoids

Plant source

  • Piper longum L.

    • 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)13
    Number of reactive functional groups (#rtvFG)2
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)594.568
    Computed dipole moment(dipole)4.648
    Total solvent accessible surface area (SASA)912.165
    Hydrophobic component of SASA (FOSA)381.133
    Hydrophilic component of SASA (FISA)326.931
    Pie component of the SASA (PISA)204.101
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1679.16
    Number of hydrogen bond donors (donorHB)6
    Number of hydrogen bond acceptors (accptHB)19.3
    Free energy of solvation of dipole (dip^2/V)0.0128651
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0518274
    Globularity descriptor (glob)0.749007
    Predicted polarizability in cubic angstroms (QPpolrz)54.648
    Predicted hexadecane/gas partition coefficient (QPlogPC16)19.302
    Predicted octanol/gas partition coefficient (QPlogPoct)38.053
    Predicted water/gas partition coefficient (QPlogPw)30.457
    Predicted octanol/water partition coefficient (QPlogPo/w)-0.673
    Predicted aqueous solubility (QPlogS)-4.052
    Conformation-independent predicted aqueous solubility (CIQPlogS)-4.363
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.567
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)7.864
    Predicted brain/blood partition coefficient (QPlogBB)-4.105
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2.629
    Predicted skin permeability, log Kp (QPlogKp)-5.578
    PM3 calculated ionization potential (IP(ev))9.3
    PM3 calculated electron affinity (EA(eV))0.396
    Number of likely metabolic reactions (#metab)10
    Prediction of binding to human serum albumin (QPlogKhsa)-1.083
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)0.158
    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)221.627
    Number of nitrogen and oxygen atoms (#NandO)14
    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
    P22748CA4Carbonic anhydrase IVT53378SEA
    P11926ODC1Ornithine decarboxylaseT60366SEA
    P11511CYP19A1Cytochrome P450 19A1T13260SwissTargetPrediction and SEA
    P20151KLK2Kallikrein 2T01908SEA
    P60568IL2Interleukin-2T61698SEA
    Q9NUW8TDP1Tyrosyl-DNA phosphodiesterase 1T33492SEA
    Q9UNQ0ABCG2ATP-binding cassette sub-family G member 2T56556SEA
    P04746AMY2APancreatic alpha-amylaseT86918SEA
    P14679TYRTyrosinaseT97035SEA
    Q9GZQ4NMUR2Neuromedin-U receptor 2T04210SEA
    P47989XDHXanthine dehydrogenaseT40954SEA
    Q16678CYP1B1Cytochrome P450 1B1T92521SEA
    P16152CBR1Carbonyl reductase [NADPH] 1T70518SEA
    Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
    P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T53378DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P22748CA4
    T53378DI0166Glaucoma[ICD-11: 9C61]P22748CA4
    T53378DI0372Seborrhoeic dermatitis[ICD-11: EA81]P22748CA4
    T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
    T13260DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11511CYP19A1
    T13260DI0108Cushing syndrome[ICD-11: 5A70]P11511CYP19A1
    T01908DI0213Innate/adaptive immunodeficiency[ICD-11: 4A00]P20151KLK2
    T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
    T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2
    T56556DI0218Irritable bowel syndrome[ICD-11: DD91]Q9UNQ0ABCG2
    T56556DI0366Rheumatoid arthritis[ICD-11: FA20]Q9UNQ0ABCG2
    T86918DI0110Cystic fibrosis[ICD-11: CA25]P04746AMY2A
    T86918DI0328Pancreatic malfunction[ICD-11: DC30-DC3Z]P04746AMY2A
    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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