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IdentificationGeneric Namep-Coumaric acidDrugBank Accession NumberDB04066Background Not Available TypeSmall MoleculeGroupsExperimentalStructure 3DMOLSDF3D-SDFPDBSMILESInChI Similar StructuresStructure for p-Coumaric acid (DB04066)WeightAverage: 164.158 Monoisotopic: 164.047344122 Chemical FormulaC9H8O3Synonyms (2E)-3-(4-hydroxyphenyl)acrylic acid(E)-3-(4-hydroxyphenyl)-2-propenoic acid(E)-p-coumaric acid(E)-p-hydroxycinnamic acid4-coumaric acid4-Hydroxycinnamic acid4'-hydroxycinnamic acidnaringeninic acidp-Coumaric acidpara-Coumaric Acidtrans-4-coumaric acidtrans-4-hydroxycinnamic acidtrans-p-coumaric acidtrans-p-coumarinic acidtrans-p-Hydroxycinnamatetrans-p-hydroxycinnamic acidExternal IDs NSC-59260 NSC-674321PharmacologyIndicationNot Available Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.See how Build, train, & validate predictive machine-learning models with structured datasets.See howContraindications & Blackbox WarningsAvoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Learn more Avoid life-threatening adverse drug events & improve clinical decision support.Learn morePharmacodynamicsNot Available Mechanism of actionTargetActionsOrganismUProstaglandin reductase 1Not AvailableHumansUHistidine ammonia-lyaseNot AvailableRhodobacter sphaeroides (strain ATCC 17023 / 2.4.1 / NCIB 8253 / DSM 158)UPhotoactive yellow proteinNot AvailableHalorhodospira halophilaUPPHNot AvailableRhodospirillum centenumAbsorptionNot Available Volume of distributionNot Available Protein bindingNot Available MetabolismNot AvailableRoute of eliminationNot Available Half-lifeNot Available ClearanceNot Available Adverse EffectsImprove decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Learn more Improve decision support & research outcomes with our structured adverse effects data.Learn moreToxicityNot Available PathwaysNot AvailablePharmacogenomic Effects/ADRs Not AvailableInteractionsDrug Interactions This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist. ApprovedVet approvedNutraceuticalIllicitWithdrawnInvestigationalExperimentalAll DrugsDrugInteractionIntegrate drug-drug interactions in your software AbciximabThe therapeutic efficacy of Abciximab can be decreased when used in combination with p-Coumaric acid.AcenocoumarolThe therapeutic efficacy of Acenocoumarol can be decreased when used in combination with p-Coumaric acid.AcetaminophenThe metabolism of p-Coumaric acid can be increased when combined with Acetaminophen.AcetazolamideThe metabolism of p-Coumaric acid can be increased when combined with Acetazolamide.AcetohexamideThe therapeutic efficacy of Acetohexamide can be decreased when used in combination with p-Coumaric acid.AlpelisibThe metabolism of p-Coumaric acid can be increased when combined with Alpelisib.AlteplaseThe therapeutic efficacy of Alteplase can be decreased when used in combination with p-Coumaric acid.AminoglutethimideThe metabolism of p-Coumaric acid can be increased when combined with Aminoglutethimide.AmobarbitalThe metabolism of p-Coumaric acid can be increased when combined with Amobarbital.AmoxicillinThe therapeutic efficacy of p-Coumaric acid can be decreased when used in combination with Amoxicillin.Identify potential medication risksEasily compare up to 40 drugs with our drug interaction checker.Get severity rating, description, and management advice. Learn more Food InteractionsNot AvailableCategoriesDrug CategoriesAcids, Carbocyclic Adrenal Cortex Hormones Anti-Infective Agents Antioxidants Biological Factors Cinnamates Compounds used in a research, industrial, or household setting Contraceptive Agents, Male Free Radical Scavengers Hormonal Contraceptives for Systemic Use Protective Agents Reproductive Control AgentsChemical TaxonomyProvided by ClassyfireDescriptionThis compound belongs to the class of organic compounds known as hydroxycinnamic acids. These are compounds containing an cinnamic acid where the benzene ring is hydroxylated.KingdomOrganic compoundsSuper ClassPhenylpropanoids and polyketidesClassCinnamic acids and derivativesSub ClassHydroxycinnamic acids and derivativesDirect ParentHydroxycinnamic acidsAlternative ParentsCoumaric acids / Cinnamic acids / Styrenes / 1-hydroxy-2-unsubstituted benzenoids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compoundsSubstituents1-hydroxy-2-unsubstituted benzenoid / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Cinnamic acid / Coumaric acid / Coumaric acid or derivatives / Hydrocarbon derivativeMolecular FrameworkAromatic homomonocyclic compoundsExternal Descriptors4-coumaric acid (CHEBI:32374) / Paracoumaryl alcohol derivatives (C00811) Affected organismsNot AvailableChemical IdentifiersUNIIIBS9D1EU3JCAS number501-98-4InChI KeyNGSWKAQJJWESNS-ZZXKWVIFSA-NInChIInChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+IUPAC Name(2E)-3-(4-hydroxyphenyl)prop-2-enoic acidSMILESOC(=O)\C=C\C1=CC=C(O)C=C1ReferencesGeneral ReferencesNot AvailableExternal LinksHuman Metabolome DatabaseHMDB0002035KEGG CompoundC00811PubChem Compound637542PubChem Substance46508796ChemSpider553148BindingDB4374RxNav1485787ChEBI32374ChEMBLCHEMBL66879ZINCZINC000000039811PDBe LigandHC4WikipediaP-Coumaric_acidPDB Entries1d7e / 1f98 / 1f9i / 1gsv / 1gsw / 1gsx / 1mzu / 1nwz / 1odv / 1ot6 … show 91 moreClinical TrialsClinical Trials PhaseStatusPurposeConditionsCountPharmacoeconomicsManufacturersNot AvailablePackagersNot AvailableDosage FormsNot AvailablePricesNot AvailablePatentsNot AvailablePropertiesStateSolidExperimental PropertiesNot AvailablePredicted PropertiesPropertyValueSourceWater Solubility1.02 mg/mLALOGPSlogP1.74ALOGPSlogP1.83ChemaxonlogS-2.2ALOGPSpKa (Strongest Acidic)3.81ChemaxonpKa (Strongest Basic)-6ChemaxonPhysiological Charge-1ChemaxonHydrogen Acceptor Count3ChemaxonHydrogen Donor Count2ChemaxonPolar Surface Area57.53 Å2ChemaxonRotatable Bond Count2ChemaxonRefractivity45.04 m3·mol-1ChemaxonPolarizability16.43 Å3ChemaxonNumber of Rings1ChemaxonBioavailability1ChemaxonRule of FiveYesChemaxonGhose FilterYesChemaxonVeber's RuleNoChemaxonMDDR-like RuleNoChemaxonPredicted ADMET FeaturesPropertyValueProbabilityHuman Intestinal Absorption+0.9938Blood Brain Barrier+0.5237Caco-2 permeable+0.8839P-glycoprotein substrateNon-substrate0.7196P-glycoprotein inhibitor INon-inhibitor0.9812P-glycoprotein inhibitor IINon-inhibitor0.9899Renal organic cation transporterNon-inhibitor0.9091CYP450 2C9 substrateNon-substrate0.7889CYP450 2D6 substrateNon-substrate0.9364CYP450 3A4 substrateNon-substrate0.746CYP450 1A2 substrateNon-inhibitor0.9458CYP450 2C9 inhibitorNon-inhibitor0.9364CYP450 2D6 inhibitorNon-inhibitor0.9766CYP450 2C19 inhibitorNon-inhibitor0.9116CYP450 3A4 inhibitorNon-inhibitor0.8693CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8913Ames testNon AMES toxic0.9521CarcinogenicityNon-carcinogens0.8248BiodegradationReady biodegradable0.7156Rat acute toxicity1.3698 LD50, mol/kg Not applicablehERG inhibition (predictor I)Weak inhibitor0.9502hERG inhibition (predictor II)Non-inhibitor0.9796 ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397) SpectraMass Spec (NIST)Not AvailableSpectraSpectrumSpectrum TypeSplash KeyGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-014m-1981000000-e7648e85764a445a919cGC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-066v-3791000000-a5712bbe8401ef499b5aPredicted GC-MS Spectrum - GC-MSPredicted GC-MSNot AvailableGC-MS Spectrum - EI-BGC-MSsplash10-03di-8900000000-3bb023f80c1f54a16adcGC-MS Spectrum - EI-BGC-MSsplash10-03xr-5900000000-a364c62c9122c0fbe6deGC-MS Spectrum - GC-EI-TOFGC-MSsplash10-014m-1981000000-e7648e85764a445a919cGC-MS Spectrum - GC-MSGC-MSsplash10-066v-3791000000-a5712bbe8401ef499b5aGC-MS Spectrum - GC-EI-TOFGC-MSsplash10-014m-1891000000-d8804981d3918cac534dMass Spectrum (Electron Ionization)MSsplash10-03xr-6900000000-348f5c7c030570e0612fMS/MS Spectrum - EI-B (HITACHI M-52) , PositiveLC-MS/MSsplash10-03di-8900000000-3bb023f80c1f54a16adcLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, NegativeLC-MS/MSsplash10-03di-0900000000-b58aab08954c973df04eLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, NegativeLC-MS/MSsplash10-014i-0900000000-3ddb41572ba36a950e37LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, NegativeLC-MS/MSsplash10-014i-0900000000-ccac7f071084bc660095LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, NegativeLC-MS/MSsplash10-014i-3900000000-5dc8af06da0120779cffLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, NegativeLC-MS/MSsplash10-00kf-9500000000-9187edc4498ab4345e5aLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-00kb-3900000000-1118928776a5a6e213dbLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , NegativeLC-MS/MSsplash10-014i-0900000000-3d831c6acd9d3188de2fLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , NegativeLC-MS/MSsplash10-03di-0900000000-fbb6439b7d012045f3a8LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, NegativeLC-MS/MSsplash10-0002-0900000000-9e18d43a8d86f9b9e72bPredicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot AvailablePredicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot AvailablePredicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot AvailablePredicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot AvailablePredicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot AvailablePredicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot AvailableMS/MS Spectrum - DI-ESI-qTof , PositiveLC-MS/MSNot AvailableMS/MS Spectrum - DI-ESI-qTof , NegativeLC-MS/MSNot AvailableLC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-03di-0900000000-b58aab08954c973df04eLC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-014i-0900000000-3ddb41572ba36a950e37LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-014i-0900000000-ccac7f071084bc660095LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-014i-3900000000-5dc8af06da0120779cffLC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-00kf-9500000000-9187edc4498ab4345e5aLC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-014i-0900000000-3d831c6acd9d3188de2fLC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-03di-0900000000-fbb6439b7d012045f3a8LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0002-0900000000-9e18d43a8d86f9b9e72bLC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00kb-3900000000-1118928776a5a6e213dbMS/MS Spectrum - , positiveLC-MS/MSsplash10-014j-0900000000-9d72cbee7a67e7f3df3aMS/MS Spectrum - , positiveLC-MS/MSsplash10-00kb-4964433233-843b27271ab3bf809f7d1H NMR Spectrum1D NMRNot Applicable13C NMR Spectrum1D NMRNot ApplicableTargetsBuild, predict & validate machine-learning modelsUse our structured and evidence-based datasets to unlock newinsights and accelerate drug research.Learn more Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.Learn more Details1. Prostaglandin reductase 1KindProteinOrganismHumansPharmacological actionUnknownGeneral FunctionZinc ion bindingSpecific FunctionFunctions as 15-oxo-prostaglandin 13-reductase and acts on 15-oxo-PGE1, 15-oxo-PGE2 and 15-oxo-PGE2-alpha. Has no activity towards PGE1, PGE2 and PGE2-alpha (By similarity). Catalyzes the conversio...Gene NamePTGR1Uniprot IDQ14914Uniprot NameProstaglandin reductase 1Molecular Weight35869.64 DaReferencesBerman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article] Details2. Histidine ammonia-lyaseKindProteinOrganismRhodobacter sphaeroides (strain ATCC 17023 / 2.4.1 / NCIB 8253 / DSM 158)Pharmacological actionUnknownGeneral FunctionTyrosine ammonia-lyase activitySpecific FunctionCatalyzes the non-oxidative deamination of L-tyrosine. Has very low phenylalanine ammonia-lyase activity (in vitro).Gene NamehutHUniprot IDQ3IWB0Uniprot NameTyrosine ammonia-lyaseMolecular Weight54913.16 DaReferencesBerman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article] Details3. Photoactive yellow proteinKindProteinOrganismHalorhodospira halophilaPharmacological actionUnknownGeneral FunctionPhotoreceptor activitySpecific FunctionPhotoactive blue light protein. Probably functions as a photoreceptor for a negative phototaxis response.Gene NamepypUniprot IDP16113Uniprot NamePhotoactive yellow proteinMolecular Weight13873.54 DaReferencesOverington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article] Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article] Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article] Details4. PPHKindProteinOrganismRhodospirillum centenumPharmacological actionUnknownGeneral FunctionPhotoreceptor activitySpecific FunctionNot AvailableGene NamepphUniprot IDQ9X2W8Uniprot NamePPHMolecular Weight95972.565 DaReferencesBerman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article] Identify potential medication risksEasily compare up to 40 drugs with our drug interaction checker.Get severity rating, description, and management advice. Learn moreDrug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52 |
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