Santene hydrate



Compound IDCDAMM02942
Common nameSantene hydrate
IUPAC name2,3-dimethylbicyclo[2.2.1]heptan-2-ol
Molecular formulaC9H16O

Experimental data

Retention time4.65
Adduct[M+H]+
Actual mz141.127
Theoretical mz141.127
Error4.79
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.6461

Identifiers and class information

Inchi keyDXAQHKPBQZSMSM-UHFFFAOYNA-N
SmilesOC1(C)C(C)C2CCC1C2
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Plant source

  • Clitoria ternatea 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)1
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)1
    Molecular weight (mol_MW)140.225
    Computed dipole moment(dipole)1.951
    Total solvent accessible surface area (SASA)348.742
    Hydrophobic component of SASA (FOSA)312.178
    Hydrophilic component of SASA (FISA)36.563
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)568.129
    Number of hydrogen bond donors (donorHB)1
    Number of hydrogen bond acceptors (accptHB)0.75
    Free energy of solvation of dipole (dip^2/V)0.0067
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0021506
    Globularity descriptor (glob)0.951246
    Predicted polarizability in cubic angstroms (QPpolrz)15.94
    Predicted hexadecane/gas partition coefficient (QPlogPC16)4.427
    Predicted octanol/gas partition coefficient (QPlogPoct)6.162
    Predicted water/gas partition coefficient (QPlogPw)2.79
    Predicted octanol/water partition coefficient (QPlogPo/w)2.359
    Predicted aqueous solubility (QPlogS)-1.866
    Conformation-independent predicted aqueous solubility (CIQPlogS)-1.594
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.321
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)4458.31
    Predicted brain/blood partition coefficient (QPlogBB)0.234
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2489.01
    Predicted skin permeability, log Kp (QPlogKp)-2.097
    PM3 calculated ionization potential (IP(ev))10.924
    PM3 calculated electron affinity (EA(eV))-3.001
    Number of likely metabolic reactions (#metab)1
    Prediction of binding to human serum albumin (QPlogKhsa)-0.067
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
    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)20.274
    Number of nitrogen and oxygen atoms (#NandO)1
    Number of violations of Lipinski’s rule of five (RuleOfFive)0
    Number of violations of Jorgensen’s rule of three (RuleOfThree)0

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source
    P00915CA1Carbonic anhydrase IT13201SwissTargetPrediction
    P00918CA2Carbonic anhydrase IIT20401SwissTargetPrediction
    Q96RI1NR1H4Bile acid receptor FXRT51426SwissTargetPrediction
    P22748CA4Carbonic anhydrase IVT53378SwissTargetPrediction
    P10275ARAndrogen ReceptorT11211SwissTargetPrediction
    Q92731ESR2Estrogen receptor betaT80896SwissTargetPrediction
    Q14994NR1I3Nuclear receptor subfamily 1 group I member 3 (by homology)T69506SwissTargetPrediction
    P30307CDC25CDual specificity phosphatase Cdc25CT40569SwissTargetPrediction
    Q8TDU6GPBAR1G-protein coupled bile acid receptor 1T86273SwissTargetPrediction
    Q7Z2W7TRPM8Transient receptor potential cation channel subfamily M member 8T41955SwissTargetPrediction
    P03372ESR1Estrogen receptor alphaT02506SwissTargetPrediction
    Q15465SHHSonic hedgehog protein (by homology)T12075SwissTargetPrediction
    P30307CDC25CDual specificity phosphatase Cdc25CT40569SwissTargetPrediction
    Q15822CHRNA2Neuronal acetylcholine receptor; alpha2/beta2T55815SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T13201DI0166Glaucoma[ICD-11: 9C61]P00915CA1
    T13201DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00915CA1
    T20401DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P00918CA2
    T20401DI0137Essential hypertension[ICD-11: BA00]P00918CA2
    T20401DI0166Glaucoma[ICD-11: 9C61]P00918CA2
    T20401DI0175Heart failure[ICD-11: BD10-BD1Z]P00918CA2
    T20401DI0214Insomnia[ICD-11: 7A00-7A0Z]P00918CA2
    T20401DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00918CA2
    T51426DI0043Autoimmune liver disease[ICD-11: DB96]Q96RI1NR1H4
    T51426DI0077Cholelithiasis[ICD-11: DC11]Q96RI1NR1H4
    T51426DI0320Osteoarthritis[ICD-11: FA00-FA05]Q96RI1NR1H4
    T53378DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P22748CA4
    T53378DI0166Glaucoma[ICD-11: 9C61]P22748CA4
    T53378DI0372Seborrhoeic dermatitis[ICD-11: EA81]P22748CA4
    T11211DI0005Acne vulgaris[ICD-11: ED80]P10275AR
    T11211DI0012Acute myeloid leukaemia[ICD-11: 2A60]P10275AR
    T11211DI0021Alcoholic liver disease[ICD-11: DB94]P10275AR
    T11211DI0062Breast cancer[ICD-11: 2C60-2C6Y]P10275AR
    T11211DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P10275AR
    T11211DI0145Female pelvic pain[ICD-11: GA34]P10275AR
    T11211DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P10275AR
    T11211DI0237Low bone mass disorder[ICD-11: FB83]P10275AR
    T11211DI0247Mammary tumour[ICD-11: 2C60-2C6Z]P10275AR
    T11211DI0346Prostate cancer[ICD-11: 2C82]P10275AR
    T11211DI0401Testicular dysfunction[ICD-11: 5A81]P10275AR
    T80896DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q92731ESR2
    T80896DI0108Cushing syndrome[ICD-11: 5A70]Q92731ESR2
    T80896DI0254Menopausal disorder[ICD-11: GA30]Q92731ESR2
    T80896DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]Q92731ESR2
    T69506DI0126Dizziness and giddiness[ICD-11: MB48]Q14994NR1I3
    T86273DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q8TDU6GPBAR1
    T41955DI0422Upper respiratory tract disorder[ICD-11: CA0Z]Q7Z2W7TRPM8
    T02506DI0106COVID-19[ICD-11: 1D6Y]P03372ESR1
    T55815DI0101Corneal disease[ICD-11: 9A76-9A78]Q15822CHRNA2
    T55815DI0117Depression[ICD-11: 6A70-6A7Z]Q15822CHRNA2
    T55815DI0166Glaucoma[ICD-11: 9C61]Q15822CHRNA2
    T55815DI0301Nicotine use disorder[ICD-11: 6C4A]Q15822CHRNA2
    T55815DI0411Tonus and reflex abnormality[ICD-11: MB47]Q15822CHRNA2

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