Estriol



Compound IDCDAMM00328
Common nameEstriol
IUPAC name(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
Molecular formulaC18H24O3

Experimental data

Retention time18.884
Adduct[M+H]+
Actual mz289.177
Theoretical mz289.18
Error9.75
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.42

Identifiers and class information

Inchi keyPROQIPRRNZUXQM-ZXXIGWHRSA-N
SmilesOC1=CC=C2C(=C1)CCC3C2CCC4(C)C(O)C(O)CC34
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

Plant source

  • Pedalium murex L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)0
    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)3
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)-1
    Molecular weight (mol_MW)288.386
    Computed dipole moment(dipole)1.658
    Total solvent accessible surface area (SASA)522.882
    Hydrophobic component of SASA (FOSA)267.303
    Hydrophilic component of SASA (FISA)144.819
    Pie component of the SASA (PISA)110.761
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)933.42
    Number of hydrogen bond donors (donorHB)3
    Number of hydrogen bond acceptors (accptHB)4.15
    Free energy of solvation of dipole (dip^2/V)0.0029435
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0137469
    Globularity descriptor (glob)0.883376
    Predicted polarizability in cubic angstroms (QPpolrz)30.333
    Predicted hexadecane/gas partition coefficient (QPlogPC16)9.487
    Predicted octanol/gas partition coefficient (QPlogPoct)16.467
    Predicted water/gas partition coefficient (QPlogPw)10.536
    Predicted octanol/water partition coefficient (QPlogPo/w)2.449
    Predicted aqueous solubility (QPlogS)-3.634
    Conformation-independent predicted aqueous solubility (CIQPlogS)-3.572
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.947
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)419.358
    Predicted brain/blood partition coefficient (QPlogBB)-0.855
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)193.379
    Predicted skin permeability, log Kp (QPlogKp)-3.51
    PM3 calculated ionization potential (IP(ev))8.988
    PM3 calculated electron affinity (EA(eV))-0.255
    Number of likely metabolic reactions (#metab)5
    Prediction of binding to human serum albumin (QPlogKhsa)0.132
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)88.222
    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)67.344
    Number of nitrogen and oxygen atoms (#NandO)3
    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
    P31645SLC6A4Serotonin transporter (by homology)T27812SwissTargetPrediction
    P42330AKR1C3Aldo-keto-reductase family 1 member C3T60857SEA
    P10275ARAndrogen ReceptorT11211SwissTargetPrediction
    Q92731ESR2Estrogen receptor betaT80896SwissTargetPrediction and SEA
    P35968KDRVascular endothelial growth factor receptor 2T80975SwissTargetPrediction
    P04150NR3C1Glucocorticoid receptorT40016SwissTargetPrediction and SEA
    P06401PGRProgesterone receptorT22939SwissTargetPrediction
    P08185SERPINA6Corticosteroid binding globulinT88452SEA
    Q14994NR1I3Nuclear receptor subfamily 1 group I member 3 (by homology)T69506SwissTargetPrediction and SEA
    P18405SRD5A1Steroid 5-alpha-reductase 1T70309SEA
    P11511CYP19A1Cytochrome P450 19A1T13260SwissTargetPrediction and SEA
    P03372ESR1Estrogen receptor alphaT02506SwissTargetPrediction and SEA
    P08069IGF1RInsulin-like growth factor I receptorT48069SwissTargetPrediction
    Q9UM73ALKALK tyrosine kinase receptorT56418SwissTargetPrediction
    P33527ABCC1Multidrug resistance-associated protein 1T11288SEA
    P11474ESRRAEstrogen-related receptor alphaT72841SwissTargetPrediction and SEA
    O95718ESRRBEstrogen-related receptor betaT42025SwissTargetPrediction and SEA
    P14061HSD17B1Estradiol 17-beta-dehydrogenase 1T44011SwissTargetPrediction
    P12931SRCTyrosine-protein kinase SRCT85943SwissTargetPrediction
    P08842STSSteryl-sulfataseT33489SwissTargetPrediction and SEA
    Q16678CYP1B1Cytochrome P450 1B1T92521SEA
    Q9Y6L6SLCO1B1Solute carrier organic anion transporter family member 1B1T46814SEA
    Q99527GPER1G-protein coupled estrogen receptor 1T65236SwissTargetPrediction and SEA
    O75751EMTHOrganic cation transporter 3T55948SEA
    O15439ABCC4Multidrug resistance protein 4T39919SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T27812DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P31645SLC6A4
    T27812DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P31645SLC6A4
    T27812DI0087Chronic pain[ICD-11: MG30]P31645SLC6A4
    T27812DI0096concerning food/fluid intake symptom[ICD-11: MG43]P31645SLC6A4
    T27812DI0101Corneal disease[ICD-11: 9A76-9A78]P31645SLC6A4
    T27812DI0105Cough[ICD-11: MD12]P31645SLC6A4
    T27812DI0117Depression[ICD-11: 6A70-6A7Z]P31645SLC6A4
    T27812DI0264Migraine[ICD-11: 8A80]P31645SLC6A4
    T27812DI0301Nicotine use disorder[ICD-11: 6C4A]P31645SLC6A4
    T27812DI0308Obesity[ICD-11: 5B80-5B81]P31645SLC6A4
    T27812DI0324Pain[ICD-11: MG30-MG3Z]P31645SLC6A4
    T60857DI0145Female pelvic pain[ICD-11: GA34]P42330AKR1C3
    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
    T80975DI0062Breast cancer[ICD-11: 2C60-2C6Y]P35968KDR
    T80975DI0095Colorectal cancer[ICD-11: 2B91]P35968KDR
    T80975DI0160Gastrointestinal stromal tumour[ICD-11: 2B5B]P35968KDR
    T80975DI0244Malignant digestive organ neoplasm[ICD-11: 2C11]P35968KDR
    T80975DI0361Renal cell carcinoma[ICD-11: 2C90]P35968KDR
    T80975DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P35968KDR
    T80975DI0395Stomach cancer[ICD-11: 2B72]P35968KDR
    T80975DI0403Thrombocytopenia[ICD-11: 3B64]P35968KDR
    T80975DI0407Thyroid cancer[ICD-11: 2D10]P35968KDR
    T40016DI0016Adaptive immunity immunodeficiency[ICD-11: 4A01]P04150NR3C1
    T40016DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P04150NR3C1
    T40016DI0037Asthma[ICD-11: CA23]P04150NR3C1
    T40016DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P04150NR3C1
    T40016DI0108Cushing syndrome[ICD-11: 5A70]P04150NR3C1
    T40016DI0280Muscular dystrophy[ICD-11: 8C70]P04150NR3C1
    T40016DI0314Oesophagitis[ICD-11: DA24]P04150NR3C1
    T40016DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P04150NR3C1
    T40016DI0366Rheumatoid arthritis[ICD-11: FA20]P04150NR3C1
    T40016DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P04150NR3C1
    T40016DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]P04150NR3C1
    T22939DI0062Breast cancer[ICD-11: 2C60-2C6Y]P06401PGR
    T22939DI0100Contraceptive management[ICD-11: QA21]P06401PGR
    T22939DI0255Menstrual cycle bleeding disorder[ICD-11: GA20]P06401PGR
    T22939DI0344Preterm labour/delivery[ICD-11: JB00]P06401PGR
    T22939DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06401PGR
    T88452DI0037Asthma[ICD-11: CA23]P08185SERPINA6
    T88452DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P08185SERPINA6
    T88452DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P08185SERPINA6
    T69506DI0126Dizziness and giddiness[ICD-11: MB48]Q14994NR1I3
    T70309DI0347Prostate disease[ICD-11: GA91]P18405SRD5A1
    T13260DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11511CYP19A1
    T13260DI0108Cushing syndrome[ICD-11: 5A70]P11511CYP19A1
    T02506DI0106COVID-19[ICD-11: 1D6Y]P03372ESR1
    T48069DI0276Multiple structural anomalies syndrome[ICD-11: LD2F]P08069IGF1R
    T48069DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P08069IGF1R
    T48069DI0408Thyrotoxicosis[ICD-11: 5A02]P08069IGF1R
    T56418DI0238Lung cancer[ICD-11: 2C25]Q9UM73ALK
    T56418DI0251Mature T-cell lymphoma[ICD-11: 2A90]Q9UM73ALK
    T56418DI0303Non-small-cell lung cancer[ICD-11: 2C25]Q9UM73ALK
    T11288DI0167Gout[ICD-11: FA25]P33527ABCC1
    T72841DI0366Rheumatoid arthritis[ICD-11: FA20]P11474ESRRA
    T85943DI0062Breast cancer[ICD-11: 2C60-2C6Y]P12931SRC
    T85943DI0220Ischemia[ICD-11: 8B10-8B11]P12931SRC
    T85943DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P12931SRC
    T85943DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P12931SRC
    T33489DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P08842STS
    T65236DI0100Contraceptive management[ICD-11: QA21]Q99527GPER1

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