Acanjaposide B



Compound IDCDAMM02970
Common nameAcanjaposide B
IUPAC name[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-formyl-10-hydroxy-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular formulaC47H72O18

Experimental data

Retention time21.84
Adduct[M+H]+
Actual mz925.488
Theoretical mz925.479
Error9.32
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.3764

Identifiers and class information

Inchi keyMLWNDZPJHCBVPM-RWKSZYQRNA-N
SmilesO=CC1(C)C(O)CCC2(C)C3CC=C4C5CC(=C)CCC5(C(=O)OC6OC(COC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7O)C(O)C(O)C6O)CCC4(C)C3(C)CCC12
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Plant source

  • Clitoria ternatea 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)19
    Number of reactive functional groups (#rtvFG)3
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)925.075
    Computed dipole moment(dipole)3.5
    Total solvent accessible surface area (SASA)1032
    Hydrophobic component of SASA (FOSA)687.708
    Hydrophilic component of SASA (FISA)306.709
    Pie component of the SASA (PISA)37.58
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)2347.94
    Number of hydrogen bond donors (donorHB)9
    Number of hydrogen bond acceptors (accptHB)28.5
    Free energy of solvation of dipole (dip^2/V)0.0052178
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0828491
    Globularity descriptor (glob)0.827836
    Predicted polarizability in cubic angstroms (QPpolrz)75.969
    Predicted hexadecane/gas partition coefficient (QPlogPC16)23.294
    Predicted octanol/gas partition coefficient (QPlogPoct)55.019
    Predicted water/gas partition coefficient (QPlogPw)41.607
    Predicted octanol/water partition coefficient (QPlogPo/w)-0.369
    Predicted aqueous solubility (QPlogS)-2.425
    Conformation-independent predicted aqueous solubility (CIQPlogS)-6.107
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.497
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)12.229
    Predicted brain/blood partition coefficient (QPlogBB)-3.565
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)4.237
    Predicted skin permeability, log Kp (QPlogKp)-5.216
    PM3 calculated ionization potential (IP(ev))9.423
    PM3 calculated electron affinity (EA(eV))-0.623
    Number of likely metabolic reactions (#metab)14
    Prediction of binding to human serum albumin (QPlogKhsa)-1.066
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)5.371
    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)293.525
    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)2

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source
    P29350PTPN6Protein-tyrosine phosphatase 1CT98264SEA
    P18031PTPN1Protein-tyrosine phosphatase 1BT16347SEA
    P17706PTPN2T-cell protein-tyrosine phosphataseT49156SEA
    P06746POLBDNA polymerase beta (by homology)T06958SEA
    P13726F3Coagulation factor VII/tissue factorT72702SEA
    P04746AMY2APancreatic alpha-amylaseT86918SEA
    P16885PLCG2Phospholipase C-gamma-2T93922SEA
    Q99417MYCBPMYCBP messenger RNAT37298SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T16347DI0009Acute diabete complication[ICD-11: 5A2Y]P18031PTPN1
    T16347DI0062Breast cancer[ICD-11: 2C60-2C6Y]P18031PTPN1
    T16347DI0308Obesity[ICD-11: 5B80-5B81]P18031PTPN1
    T16347DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P18031PTPN1
    T49156DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P17706PTPN2
    T06958DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06746POLB
    T72702DI0075Cervical cancer[ICD-11: 2C77]P13726F3
    T86918DI0110Cystic fibrosis[ICD-11: CA25]P04746AMY2A
    T86918DI0328Pancreatic malfunction[ICD-11: DC30-DC3Z]P04746AMY2A
    T37298DI0235Liver cancer[ICD-11: 2C12]Q99417MYCBP

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