Deltonin



Compound IDCDAMM02935
Common nameDeltonin
IUPAC name2-[4-hydroxy-6-(hydroxymethyl)-2-(5\',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2\'-oxane]-16-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular formulaC45H72O17

Experimental data

Retention time23.94
Adduct[M+K]+
Actual mz923.445
Theoretical mz923.44
Error5.57
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.3017

Identifiers and class information

Inchi keyOLAMGHNQGZIWHZ-UHFFFAOYNA-N
SmilesOCC1OC(OC2C(O)C(OC3OC(C)C(O)C(O)C3O)C(OC4CC5=CCC6C(CCC7(C)C6CC8OC9(OCC(C)CC9)C(C)C87)C5(C)CC4)OC2CO)C(O)C(O)C1O
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)13
    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)17
    Number of reactive functional groups (#rtvFG)4
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)885.054
    Computed dipole moment(dipole)4.439
    Total solvent accessible surface area (SASA)1056.78
    Hydrophobic component of SASA (FOSA)800.204
    Hydrophilic component of SASA (FISA)236.152
    Pie component of the SASA (PISA)20.429
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)2341.41
    Number of hydrogen bond donors (donorHB)9
    Number of hydrogen bond acceptors (accptHB)27
    Free energy of solvation of dipole (dip^2/V)0.0084149
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0766476
    Globularity descriptor (glob)0.80692
    Predicted polarizability in cubic angstroms (QPpolrz)76.829
    Predicted hexadecane/gas partition coefficient (QPlogPC16)22.885
    Predicted octanol/gas partition coefficient (QPlogPoct)54.105
    Predicted water/gas partition coefficient (QPlogPw)40.034
    Predicted octanol/water partition coefficient (QPlogPo/w)0.512
    Predicted aqueous solubility (QPlogS)-3.386
    Conformation-independent predicted aqueous solubility (CIQPlogS)-5.981
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.754
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)57.079
    Predicted brain/blood partition coefficient (QPlogBB)-2.879
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)22.4
    Predicted skin permeability, log Kp (QPlogKp)-4.168
    PM3 calculated ionization potential (IP(ev))9.437
    PM3 calculated electron affinity (EA(eV))-1.12
    Number of likely metabolic reactions (#metab)11
    Prediction of binding to human serum albumin (QPlogKhsa)-0.868
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)22.505
    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)232.481
    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)1

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source
    Q15125EBPAnti-estrogen binding site (AEBS)T25317SEA
    P31213SRD5A2Steroid 5-alpha-reductase 2T71390SEA
    Q9UHC9NPC1L1Niemann-Pick C1-like protein 1T33901SEA
    Q13133NR1H3LXR-alphaT52297SEA
    P11413G6PDGlucose-6-phosphate 1-dehydrogenaseT63484SEA
    P05093CYP17A1Cytochrome P450 17A1T89041SEA
    P60568IL2Interleukin-2T61698SwissTargetPrediction and SEA
    P04746AMY2APancreatic alpha-amylaseT86918SEA
    Q99417MYCBPMYCBP messenger RNAT37298SEA
    O15439ABCC4Multidrug resistance protein 4T39919SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T25317DI0366Rheumatoid arthritis[ICD-11: FA20]Q15125EBP
    T71390DI0348Prostate hyperplasia[ICD-11: GA90]P31213SRD5A2
    T33901DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q9UHC9NPC1L1
    T52297DI0117Depression[ICD-11: 6A70-6A7Z]Q13133NR1H3
    T63484DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P11413G6PD
    T89041DI0346Prostate cancer[ICD-11: 2C82]P05093CYP17A1
    T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
    T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2
    T86918DI0110Cystic fibrosis[ICD-11: CA25]P04746AMY2A
    T86918DI0328Pancreatic malfunction[ICD-11: DC30-DC3Z]P04746AMY2A
    T37298DI0235Liver cancer[ICD-11: 2C12]Q99417MYCBP

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