Tubacetine



Compound IDCDAMM02922
Common nameTubacetine
IUPAC name[4-acetyloxy-1-[3-[[4-(2-benzamidoethyl)phenoxy]methyl]-2-methyloxiran-2-yl]-4-methylpentan-3-yl] acetate
Molecular formulaC29H37NO7

Experimental data

Retention time17.5
Adduct[M+Na]+
Actual mz534.252
Theoretical mz534.246
Error9.89
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.6867

Identifiers and class information

Inchi keyNOVLFFMRABKFQF-UHFFFAOYNA-N
SmilesO=C(OC(CCC1(OC1COC2=CC=C(C=C2)CCNC(=O)C=3C=CC=CC3)C)C(OC(=O)C)(C)C)C
SuperclassBenzenoids
ClassBenzene and substituted derivatives

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)2
    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)13
    Number of reactive functional groups (#rtvFG)3
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)511.614
    Computed dipole moment(dipole)10.767
    Total solvent accessible surface area (SASA)918.964
    Hydrophobic component of SASA (FOSA)510.869
    Hydrophilic component of SASA (FISA)105.26
    Pie component of the SASA (PISA)302.835
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1698.57
    Number of hydrogen bond donors (donorHB)1
    Number of hydrogen bond acceptors (accptHB)9.25
    Free energy of solvation of dipole (dip^2/V)0.0682528
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0100657
    Globularity descriptor (glob)0.749185
    Predicted polarizability in cubic angstroms (QPpolrz)56.368
    Predicted hexadecane/gas partition coefficient (QPlogPC16)17.476
    Predicted octanol/gas partition coefficient (QPlogPoct)25.787
    Predicted water/gas partition coefficient (QPlogPw)12.415
    Predicted octanol/water partition coefficient (QPlogPo/w)5.645
    Predicted aqueous solubility (QPlogS)-7.276
    Conformation-independent predicted aqueous solubility (CIQPlogS)-6.475
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.035
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)994.764
    Predicted brain/blood partition coefficient (QPlogBB)-1.47
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)491.91
    Predicted skin permeability, log Kp (QPlogKp)-1.145
    PM3 calculated ionization potential (IP(ev))8.932
    PM3 calculated electron affinity (EA(eV))0.215
    Number of likely metabolic reactions (#metab)2
    Prediction of binding to human serum albumin (QPlogKhsa)0.774
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)87.732
    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)119.372
    Number of nitrogen and oxygen atoms (#NandO)8
    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
    Q9GZV3SLC5A7High-affinity choline transporter (by homology)T83143SEA
    P00533EGFREpidermal growth factor receptor erbB1T59328SwissTargetPrediction
    Q96RJ0TAAR1Trace amine-associated receptor 1 (by homology)T99524SEA
    Q99705MCHR1Melanin-concentrating hormone receptor 1T09572SwissTargetPrediction
    P35372OPRM1Mu opioid receptorT47768SEA
    P41143OPRD1Delta opioid receptorT58992SEA
    P47871GCGRGlucagon receptorT60182SEA
    P20916MAGMyelin-associated glycoprotein (by homology)T95286SEA
    P22460KCNA5Voltage-gated potassium channel subunit Kv1.5T17569SEA
    P42226STAT6Signal transducer and activator of transcription 6T20585SEA
    Q9H1C0LPAR5Lysophosphatidic acid receptor 5T18616SEA
    Q9Y271CYSLTR1Cysteinyl leukotriene receptor 1T71192SEA
    Q00975CACNA1BVoltage-gated N-type calcium channel alpha-1B subunitT38338SEA
    Q9Y345SLC6A5Glycine transporter 2T58937SEA
    P08311CTSGCathepsin GT86385SEA
    Q9NS75CYSLTR2Cysteinyl leukotriene receptor 2T74238SEA
    Q4ZFZ2FSHRFollicle-stimulating hormone receptorT68334SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T59328DI0030Angina pectoris[ICD-11: BA40]P00533EGFR
    T59328DI0062Breast cancer[ICD-11: 2C60-2C6Y]P00533EGFR
    T59328DI0095Colorectal cancer[ICD-11: 2B91]P00533EGFR
    T59328DI0121Diabetic foot ulcer[ICD-11: BD54]P00533EGFR
    T59328DI0220Ischemia[ICD-11: 8B10-8B11]P00533EGFR
    T59328DI0238Lung cancer[ICD-11: 2C25]P00533EGFR
    T59328DI0303Non-small-cell lung cancer[ICD-11: 2C25]P00533EGFR
    T59328DI0361Renal cell carcinoma[ICD-11: 2C90]P00533EGFR
    T59328DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P00533EGFR
    T59328DI0420Unspecific body region injury[ICD-11: ND56]P00533EGFR
    T99524DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]Q96RJ0TAAR1
    T99524DI0149Focal/segmental autonomic disorder[ICD-11: 8D8A]Q96RJ0TAAR1
    T99524DI0290Narcolepsy[ICD-11: 7A20]Q96RJ0TAAR1
    T09572DI0308Obesity[ICD-11: 5B80-5B81]Q99705MCHR1
    T47768DI0013Acute pain[ICD-11: MG31]P35372OPRM1
    T47768DI0059Bowel habit change[ICD-11: ME05]P35372OPRM1
    T47768DI0087Chronic pain[ICD-11: MG30]P35372OPRM1
    T47768DI0101Corneal disease[ICD-11: 9A76-9A78]P35372OPRM1
    T47768DI0105Cough[ICD-11: MD12]P35372OPRM1
    T47768DI0117Depression[ICD-11: 6A70-6A7Z]P35372OPRM1
    T47768DI0124Digestive system disease[ICD-11: DE2Z]P35372OPRM1
    T47768DI0218Irritable bowel syndrome[ICD-11: DD91]P35372OPRM1
    T47768DI0228Large intestine motility disorder[ICD-11: DB32]P35372OPRM1
    T47768DI0317Opioid use disorder[ICD-11: 6C43]P35372OPRM1
    T47768DI0324Pain[ICD-11: MG30-MG3Z]P35372OPRM1
    T47768DI0349Pruritus[ICD-11: EC90]P35372OPRM1
    T47768DI0374Sensation disturbance[ICD-11: MB40]P35372OPRM1
    T58992DI0059Bowel habit change[ICD-11: ME05]P41143OPRD1
    T58992DI0218Irritable bowel syndrome[ICD-11: DD91]P41143OPRD1
    T58992DI0324Pain[ICD-11: MG30-MG3Z]P41143OPRD1
    T60182DI0193Hypo-glycaemia[ICD-11: 5A41]P47871GCGR
    T95286DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P20916MAG
    T17569DI0030Angina pectoris[ICD-11: BA40]P22460KCNA5
    T71192DI0037Asthma[ICD-11: CA23]Q9Y271CYSLTR1
    T38338DI0264Migraine[ICD-11: 8A80]Q00975CACNA1B
    T38338DI0305Non-thrombocytopenic purpura[ICD-11: 3B60]Q00975CACNA1B
    T38338DI0324Pain[ICD-11: MG30-MG3Z]Q00975CACNA1B
    T86385DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P08311CTSG
    T74238DI0037Asthma[ICD-11: CA23]Q9NS75CYSLTR2
    T68334DI0144Female infertility[ICD-11: GA31]Q4ZFZ2FSHR

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