Marstomentoside C



Compound IDCDAMM03030
Common nameMarstomentoside C
IUPAC name1-[3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14,17-dihydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate
Molecular formulaC57H81NO17

Experimental data

Retention time3.65
Adduct[M+2H]2+
Actual mz526.784
Theoretical mz526.782
Error4.03
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.0205

Identifiers and class information

Inchi keyFZQUCMSSDACPQV-JBDUOYFCNA-N
SmilesO=C(OC1CC2C(CCC3CC(OC4OC(C)C(OC5OC(C)C(OC6OC(C)C(O)C(OC)C6O)C(OC)C5)C(OC)C4)CCC32C)C7(O)CCC(O)(C(OC(=O)C=8C=NC=CC8)C)C17C)C=CC=9C=CC=CC9
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)11
    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)20
    Number of reactive functional groups (#rtvFG)5
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)1052.26
    Computed dipole moment(dipole)3.692
    Total solvent accessible surface area (SASA)1415.38
    Hydrophobic component of SASA (FOSA)902.062
    Hydrophilic component of SASA (FISA)168.377
    Pie component of the SASA (PISA)344.939
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)2966.23
    Number of hydrogen bond donors (donorHB)4
    Number of hydrogen bond acceptors (accptHB)25.7
    Free energy of solvation of dipole (dip^2/V)0.0045957
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0363154
    Globularity descriptor (glob)0.705391
    Predicted polarizability in cubic angstroms (QPpolrz)103.007
    Predicted hexadecane/gas partition coefficient (QPlogPC16)30.631
    Predicted octanol/gas partition coefficient (QPlogPoct)54.904
    Predicted water/gas partition coefficient (QPlogPw)33.378
    Predicted octanol/water partition coefficient (QPlogPo/w)5.781
    Predicted aqueous solubility (QPlogS)-8.35
    Conformation-independent predicted aqueous solubility (CIQPlogS)-10.617
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.944
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)250.717
    Predicted brain/blood partition coefficient (QPlogBB)-2.898
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)110.902
    Predicted skin permeability, log Kp (QPlogKp)-1.487
    PM3 calculated ionization potential (IP(ev))9.429
    PM3 calculated electron affinity (EA(eV))0.722
    Number of likely metabolic reactions (#metab)6
    Prediction of binding to human serum albumin (QPlogKhsa)0.341
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)64.859
    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)198.187
    Number of nitrogen and oxygen atoms (#NandO)18
    Number of violations of Lipinski’s rule of five (RuleOfFive)3
    Number of violations of Jorgensen’s rule of three (RuleOfThree)1

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source
    P08183ABCB1P-glycoprotein 1T25258SEA
    P05023ATP1A1Sodium/potassium-transporting ATPase alpha-1 chainT40800SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
    T40800DI0068Cardiac arrhythmia[ICD-11: BC9Z]P05023ATP1A1
    T40800DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P05023ATP1A1
    T40800DI0101Corneal disease[ICD-11: 9A76-9A78]P05023ATP1A1
    T40800DI0175Heart failure[ICD-11: BD10-BD1Z]P05023ATP1A1
    T40800DI0186Hyperhidrosis[ICD-11: EE00]P05023ATP1A1
    T40800DI0243Malaria[ICD-11: 1F40-1F45]P05023ATP1A1
    T40800DI0397Supraventricular tachyarrhythmia[ICD-11: BC81]P05023ATP1A1

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