(Z)-4-(1-Propenyl)phenol



Compound IDCDAMM02923
Common name(Z)-4-(1-Propenyl)phenol
IUPAC name4-prop-1-enylphenol
Molecular formulaC9H10O

Experimental data

Retention time14.27
Adduct[M+H]+
Actual mz135.081
Theoretical mz135.08
Error5.36
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score8.0436

Identifiers and class information

Inchi keyUMFCIIBZHQXRCJ-IHWYPQMZSA-N
SmilesOC1=CC=C(C=C1)C=CC
SuperclassBenzenoids
ClassBenzene and substituted derivatives

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)3
    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)2
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)0
    Molecular weight (mol_MW)134.177
    Computed dipole moment(dipole)1.645
    Total solvent accessible surface area (SASA)365.252
    Hydrophobic component of SASA (FOSA)124.784
    Hydrophilic component of SASA (FISA)54.63
    Pie component of the SASA (PISA)185.839
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)562.231
    Number of hydrogen bond donors (donorHB)1
    Number of hydrogen bond acceptors (accptHB)0.75
    Free energy of solvation of dipole (dip^2/V)0.0048148
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0020534
    Globularity descriptor (glob)0.901949
    Predicted polarizability in cubic angstroms (QPpolrz)16.837
    Predicted hexadecane/gas partition coefficient (QPlogPC16)5.295
    Predicted octanol/gas partition coefficient (QPlogPoct)6.713
    Predicted water/gas partition coefficient (QPlogPw)3.996
    Predicted octanol/water partition coefficient (QPlogPo/w)2.837
    Predicted aqueous solubility (QPlogS)-1.154
    Conformation-independent predicted aqueous solubility (CIQPlogS)-1.865
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.005
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)3005.01
    Predicted brain/blood partition coefficient (QPlogBB)-0.005
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1624.97
    Predicted skin permeability, log Kp (QPlogKp)-1.68
    PM3 calculated ionization potential (IP(ev))8.679
    PM3 calculated electron affinity (EA(eV))0.069
    Number of likely metabolic reactions (#metab)2
    Prediction of binding to human serum albumin (QPlogKhsa)-0.131
    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)22.546
    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
    P02766TTRTransthyretinT86462SEA
    P05067APPBeta amyloid A4 proteinT87024SEA
    P16083NQO2Quinone reductase 2T75498SEA
    P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
    P43166CA7Carbonic anhydrase VIIT37541SEA
    P23280CA6Carbonic anhydrase VIT06569SEA
    Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
    P22748CA4Carbonic anhydrase IVT53378SEA
    P11926ODC1Ornithine decarboxylaseT60366SEA
    P80404ABATGamma-amino-N-butyrate transaminaseT59045SEA
    Q92731ESR2Estrogen receptor betaT80896SEA
    P03372ESR1Estrogen receptor alphaT02506SEA
    P13726F3Coagulation factor VII/tissue factorT72702SEA
    Q9UNQ0ABCG2ATP-binding cassette sub-family G member 2T56556SEA
    Q9GZQ4NMUR2Neuromedin-U receptor 2T04210SEA
    Q16678CYP1B1Cytochrome P450 1B1T92521SEA
    Q04760GLO1Glyoxalase IT88285SEA
    P62508ESRRGEstrogen-related receptor gammaT59875SEA
    Q16236NFE2L2Nuclear factor erythroid 2-related factor 2T88505SEA
    P51649ALDH5A1Succinate semialdehyde dehydrogenaseT13259SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T86462DI0026Amyloidosis[ICD-11: 5D00]P02766TTR
    T87024DI0025Alzheimer disease[ICD-11: 8A20]P05067APP
    T87024DI0122Diagnostic imaging[ICD-11: N.A.]P05067APP
    T75498DI0214Insomnia[ICD-11: 7A00-7A0Z]P16083NQO2
    T83145DI0218Irritable bowel syndrome[ICD-11: DD91]P19838NFKB1
    T83145DI0366Rheumatoid arthritis[ICD-11: FA20]P19838NFKB1
    T06569DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P23280CA6
    T06569DI0372Seborrhoeic dermatitis[ICD-11: EA81]P23280CA6
    T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
    T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
    T53378DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P22748CA4
    T53378DI0166Glaucoma[ICD-11: 9C61]P22748CA4
    T53378DI0372Seborrhoeic dermatitis[ICD-11: EA81]P22748CA4
    T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
    T59045DI0060Brain cancer[ICD-11: 2A00]P80404ABAT
    T59045DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P80404ABAT
    T59045DI0135Epileptic encephalopathy[ICD-11: 8A62]P80404ABAT
    T59045DI0266Mineral deficiency[ICD-11: 5B5K]P80404ABAT
    T59045DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P80404ABAT
    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
    T02506DI0106COVID-19[ICD-11: 1D6Y]P03372ESR1
    T72702DI0075Cervical cancer[ICD-11: 2C77]P13726F3
    T56556DI0218Irritable bowel syndrome[ICD-11: DD91]Q9UNQ0ABCG2
    T56556DI0366Rheumatoid arthritis[ICD-11: FA20]Q9UNQ0ABCG2
    T88285DI0210Influenza[ICD-11: 1E30-1E32]Q04760GLO1
    T88505DI0038Ataxic disorder[ICD-11: 8A03]Q16236NFE2L2
    T13259DI0122Diagnostic imaging[ICD-11: N.A.]P51649ALDH5A1
    T13259DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P51649ALDH5A1

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