Telosmoside A11



Compound IDCDAMM01933
Common nameTelosmoside A11
IUPAC name1-[12-acetyloxy-3-[5-[5-[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-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-methylbutanoate
Molecular formulaC62H104O23

Experimental data

Retention time17.34
Adduct[M+H]+
Actual mz1217.71
Theoretical mz1217.71
Error0.23
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.3547

Identifiers and class information

Inchi keyJBABRITZWMACBP-HIODLLLBNA-N
SmilesO=C(OC1CC2C(CCC3CC(OC4OC(C)C(OC5OC(C)C(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(OC)C8O)C(OC)C7)C(OC)C6)C(OC)C5)C(O)C4)CCC32C)C9(O)CCC(O)(C(OC(=O)C(C)CC)C)C19C)C
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)12
    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)24
    Number of reactive functional groups (#rtvFG)7
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)1217.49
    Computed dipole moment(dipole)3.528
    Total solvent accessible surface area (SASA)1492.26
    Hydrophobic component of SASA (FOSA)1331.23
    Hydrophilic component of SASA (FISA)161.033
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)3321.82
    Number of hydrogen bond donors (donorHB)5
    Number of hydrogen bond acceptors (accptHB)34.4
    Free energy of solvation of dipole (dip^2/V)0.0037469
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0515465
    Globularity descriptor (glob)0.721503
    Predicted polarizability in cubic angstroms (QPpolrz)111.375
    Predicted hexadecane/gas partition coefficient (QPlogPC16)30.651
    Predicted octanol/gas partition coefficient (QPlogPoct)63.629
    Predicted water/gas partition coefficient (QPlogPw)40.318
    Predicted octanol/water partition coefficient (QPlogPo/w)3.886
    Predicted aqueous solubility (QPlogS)-5.721
    Conformation-independent predicted aqueous solubility (CIQPlogS)-9.589
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.038
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)294.32
    Predicted brain/blood partition coefficient (QPlogBB)-2.945
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)131.889
    Predicted skin permeability, log Kp (QPlogKp)-2.183
    PM3 calculated ionization potential (IP(ev))10.14
    PM3 calculated electron affinity (EA(eV))-0.981
    Number of likely metabolic reactions (#metab)6
    Prediction of binding to human serum albumin (QPlogKhsa)-0.648
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)67.972
    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)233.318
    Number of nitrogen and oxygen atoms (#NandO)23
    Number of violations of Lipinski’s rule of five (RuleOfFive)2
    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
    P49810PSEN2Gamma-secretaseT99204SwissTargetPrediction
    P05023ATP1A1Sodium/potassium-transporting ATPase alpha-1 chainT40800SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T99204DI0320Osteoarthritis[ICD-11: FA00-FA05]P49810PSEN2
    T99204DI0380Shoulder lesion[ICD-11: FB53]P49810PSEN2
    T99204DI0390Soft tissue disorder[ICD-11: FB56]P49810PSEN2
    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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