L-Tyrosine



Compound IDCDAMM00049
Common nameL-Tyrosine
IUPAC name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid
Molecular formulaC9H11NO3

Experimental data

Retention time9.59
Adduct[M+H]+
Actual mz182.08
Theoretical mz182.081
Error4.17
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.3991

Identifiers and class information

Inchi keyOUYCCCASQSFEME-QMMMGPOBSA-N
SmilesC1=CC(=CC=C1CC(C(=O)O)N)O
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)0
Number of non-conjugated amine groups (#amine)1
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)1
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)5
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-1
Molecular weight (mol_MW)181.191
Computed dipole moment(dipole)5.783
Total solvent accessible surface area (SASA)391.29
Hydrophobic component of SASA (FOSA)48.941
Hydrophilic component of SASA (FISA)196.821
Pie component of the SASA (PISA)145.528
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)627.219
Number of hydrogen bond donors (donorHB)4
Number of hydrogen bond acceptors (accptHB)3.75
Free energy of solvation of dipole (dip^2/V)0.0533123
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0191674
Globularity descriptor (glob)0.90562
Predicted polarizability in cubic angstroms (QPpolrz)17.127
Predicted hexadecane/gas partition coefficient (QPlogPC16)7.43
Predicted octanol/gas partition coefficient (QPlogPoct)14.012
Predicted water/gas partition coefficient (QPlogPw)11.439
Predicted octanol/water partition coefficient (QPlogPo/w)-1.866
Predicted aqueous solubility (QPlogS)-0.609
Conformation-independent predicted aqueous solubility (CIQPlogS)-0.684
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.672
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)8.51
Predicted brain/blood partition coefficient (QPlogBB)-0.939
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)4.029
Predicted skin permeability, log Kp (QPlogKp)-6.217
PM3 calculated ionization potential (IP(ev))8.899
PM3 calculated electron affinity (EA(eV))-0.311
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)-0.846
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)32.666
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)95.771
Number of nitrogen and oxygen atoms (#NandO)4
Number of violations of Lipinski’s rule of five (RuleOfFive)0
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
P29475NOS1Nitric-oxide synthase, brainT16117SEA
P35228NOS2Nitric oxide synthase, inducibleT02703SEA
P29474NOS3Nitric-oxide synthase, endothelialT06046SEA
P15144ANPEPAminopeptidase NT67272SEA
P09960LTA4HLeukotriene A4 hydrolaseT03691SEA
Q14833GRM4Metabotropic glutamate receptor 4T99402SEA
O00222GRM8Metabotropic glutamate receptor 8T77548SEA
P02766TTRTransthyretinT86462SEA
P00918CA2Carbonic anhydrase IIT20401SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
P27487DPP4Dipeptidyl peptidase IVT31391SEA
P98170XIAPInhibitor of apoptosis protein 3T16769SEA
P08473MMENeprilysinT05409SEA
P43166CA7Carbonic anhydrase VIIT37541SEA
P23280CA6Carbonic anhydrase VIT06569SEA
Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
Q96RJ0TAAR1Trace amine-associated receptor 1 (by homology)T99524SEA
P43005SLC1A1Excitatory amino acid transporter 3T31721SEA
P39086GRIK1Glutamate receptor ionotropic kainate 1T73495SEA
Q13002GRIK2Glutamate receptor ionotropic kainate 2T58178SEA
O15303GRM6Metabotropic glutamate receptor 6T55956SEA
P42261GRIA1Glutamate receptor ionotropic, AMPA 1T33584SEA
Q16478GRIK5Glutamate receptor ionotropic kainate 5T87930SEA
Q13003GRIK3Glutamate receptor ionotropic kainate 3T68876SEA
P42262GRIA2Glutamate receptor ionotropic, AMPA 2T42392SEA
P10145CXCL8Interleukin-8T22658SEA
Q9H4A4RNPEPAminopeptidase BT57818SEA
P80404ABATGamma-amino-N-butyrate transaminaseT59045SEA
Q92731ESR2Estrogen receptor betaT80896SEA
P07101THTyrosine 3-hydroxylaseT62390SEA
Q16719KYNUKynureninaseT99912SEA
Q07075ENPEPAminopeptidase AT31956SEA
Q01650SLC7A5L-type amino acid transporter 1 (by homology)T48330SEA
Q07869PPARAPeroxisome proliferator-activated receptor alphaT86591SEA
P03372ESR1Estrogen receptor alphaT02506SEA
P17655CAPN2Calpain 2T86837SEA
P35372OPRM1Mu opioid receptorT47768SEA
P41145OPRK1Kappa Opioid receptorT60693SEA
P10827THRAThyroid hormone receptor alphaT79591SEA
P10828THRBThyroid hormone receptor beta-1T98933SEA
P15086CPB1Carboxypeptidase BT36725SEA
P52732KIF11Kinesin-like protein 1T28484SEA
P62993GRB2Growth factor receptor-bound protein 2T30926SEA
P41143OPRD1Delta opioid receptorT58992SEA
P37231PPARGPeroxisome proliferator-activated receptor gammaT58921SEA
P24723PRKCHProtein kinase C etaT40149SEA
P04035HMGCRHMG-CoA reductaseT53585SEA
Q9UHL4DPP7Dipeptidyl peptidase IIT50773SEA
P29466CASP1Caspase-1T98269SEA
Q12884FAPFibroblast activation protein alpha (by homology)T53764SEA
Q6P179ERAP2Endoplasmic reticulum aminopeptidase 2T65818SEA
P06870KLK1Kallikrein 1T40000SEA
P04439HLA-AHLA class I histocompatibility antigen A-3T08985SEA
Q9ULA0DNPEPAspartyl aminopeptidaseT45287SEA
Q9BYF1ACE2Angiotensin-converting enzyme 2T27889SEA
P15085CPA1Carboxypeptidase A1T33966SEA
Q9Y243AKT3Serine/threonine-protein kinase AKTT71266SEA
P08151GLI1Zinc finger protein GLI1T40890SEA
Q16581C3AR1C3a anaphylatoxin chemotactic receptorT30219SEA
P14679TYRTyrosinaseT97035SEA
P43003SLC1A3Excitatory amino acid transporter 1T86582SEA
Q9Y3Q0NAALAD2NAALADase IIT70036SEA
O15151MDM4Protein Mdm4T36741SEA
P01584IL1BInterleukin-1 betaT42000SEA
Q9UIQ6LNPEPCystinyl aminopeptidaseT97537SEA
P41240CSKTyrosine-protein kinase CSKT08741SEA
Q8IU80TMPRSS6Transmembrane protease serine 6T13863SEA
Q9UNI1CELA1Elastase 1T22839SEA
P05089ARG1Arginase-1 (by homology)T63224SEA
P12004PCNAProliferating cell nuclear antigenT21782SEA
P13612ITGA4Integrin alpha-4T97587SEA
Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
O95931CBX7Chromobox protein homolog 7T72319SEA
P35499SCN4ASodium channel protein type IV alpha subunitT02546SEA
P09668CTSHCathepsin (H and K)T40103SEA
P45974USP5Ubiquitin carboxyl-terminal hydrolase 5T17067SEA
Q8IWU9TPH2Tryptophan hydroxylaseT51593SEA
P51649ALDH5A1Succinate semialdehyde dehydrogenaseT13259SEA
Q9UPY5SLC7A11Cystine/glutamate transporterT11615SEA
Q04609FOLH1Glutamate carboxypeptidase IIT97071SEA
Q6V1X1DPP8Dipeptidyl peptidase VIIIT15855SEA
Q86TI2DPP9Dipeptidyl peptidase IXT66252SEA
Q9BWQ3ASCT2Alanine/serine/cysteine transporter 2T59493SEA
P37088SCNN1AAmiloride-sensitive sodium channelT52173SEA
P00480OTCOrnithine transcarbamylaseT52098SEA
P42263GRIA3Glutamate receptor AMPA 3T62391SEA
Q6ZQN7SLCO4C1Organic anion transporter M1T36053SEA
Q8IWU9TPH2Tryptophan hydroxylaseT51593SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T16117DI0173Headache[ICD-11: 8A80-8A84]P29475NOS1
T16117DI0264Migraine[ICD-11: 8A80]P29475NOS1
T02703DI0083Chronic kidney disease[ICD-11: GB61]P35228NOS2
T02703DI0320Osteoarthritis[ICD-11: FA00-FA05]P35228NOS2
T02703DI0375Sepsis[ICD-11: 1G40-1G41]P35228NOS2
T02703DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P35228NOS2
T06046DI0287Myocardial infarction[ICD-11: BA41-BA43]P29474NOS3
T67272DI0351Psoriasis[ICD-11: EA90]P15144ANPEP
T03691DI0012Acute myeloid leukaemia[ICD-11: 2A60]P09960LTA4H
T99402DI0331Parkinsonism[ICD-11: 8A00]Q14833GRM4
T86462DI0026Amyloidosis[ICD-11: 5D00]P02766TTR
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
T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
T31391DI0009Acute diabete complication[ICD-11: 5A2Y]P27487DPP4
T31391DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P27487DPP4
T16769DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]P98170XIAP
T05409DI0175Heart failure[ICD-11: BD10-BD1Z]P08473MME
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
T99524DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]Q96RJ0TAAR1
T99524DI0149Focal/segmental autonomic disorder[ICD-11: 8D8A]Q96RJ0TAAR1
T99524DI0290Narcolepsy[ICD-11: 7A20]Q96RJ0TAAR1
T73495DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P39086GRIK1
T73495DI0396Substance abuse[ICD-11: 6C40]P39086GRIK1
T33584DI0298Neuropathy[ICD-11: 8C0Z]P42261GRIA1
T42392DI0298Neuropathy[ICD-11: 8C0Z]P42262GRIA2
T22658DI0324Pain[ICD-11: MG30-MG3Z]P10145CXCL8
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
T62390DI0019Adrenomedullary hyperfunction[ICD-11: 5A75]P07101TH
T62390DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P07101TH
T99912DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q16719KYNU
T99912DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q16719KYNU
T31956DI0190Hypertension[ICD-11: BA00-BA04]Q07075ENPEP
T86591DI0187Hyperlipidemia[ICD-11: 5C80]Q07869PPARA
T86591DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q07869PPARA
T86591DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q07869PPARA
T02506DI0106COVID-19[ICD-11: 1D6Y]P03372ESR1
T86837DI0106COVID-19[ICD-11: 1D6Y]P17655CAPN2
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
T60693DI0304Non-specific cutaneous vascular symptom[ICD-11: ME64]P41145OPRK1
T60693DI0324Pain[ICD-11: MG30-MG3Z]P41145OPRK1
T60693DI0349Pruritus[ICD-11: EC90]P41145OPRK1
T79591DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P10827THRA
T79591DI0197Hypo-thyroidism[ICD-11: 5A00]P10827THRA
T98933DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P10828THRB
T28484DI0012Acute myeloid leukaemia[ICD-11: 2A60]P52732KIF11
T28484DI0172Head and neck cancer[ICD-11: 2D42]P52732KIF11
T28484DI0241Lymphoma[ICD-11: 2A80-2A86]P52732KIF11
T28484DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P52732KIF11
T28484DI0274Multiple myeloma[ICD-11: 2A83]P52732KIF11
T28484DI0321Ovarian cancer[ICD-11: 2C73]P52732KIF11
T28484DI0361Renal cell carcinoma[ICD-11: 2C90]P52732KIF11
T28484DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P52732KIF11
T30926DI0012Acute myeloid leukaemia[ICD-11: 2A60]P62993GRB2
T30926DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P62993GRB2
T30926DI0250Mature B-cell lymphoma[ICD-11: 2A85]P62993GRB2
T30926DI0284Myelodysplastic syndrome[ICD-11: 2A37]P62993GRB2
T30926DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P62993GRB2
T58992DI0059Bowel habit change[ICD-11: ME05]P41143OPRD1
T58992DI0218Irritable bowel syndrome[ICD-11: DD91]P41143OPRD1
T58992DI0324Pain[ICD-11: MG30-MG3Z]P41143OPRD1
T58921DI0009Acute diabete complication[ICD-11: 5A2Y]P37231PPARG
T58921DI0025Alzheimer disease[ICD-11: 8A20]P37231PPARG
T58921DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P37231PPARG
T40149DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]P24723PRKCH
T53585DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P04035HMGCR
T53585DI0102Coronary atherosclerosis[ICD-11: BA52]P04035HMGCR
T53585DI0128Dyslipidemia[ICD-11: 5C80-5C81]P04035HMGCR
T53585DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P04035HMGCR
T53585DI0275Multiple sclerosis[ICD-11: 8A40]P04035HMGCR
T53585DI0287Myocardial infarction[ICD-11: BA41-BA43]P04035HMGCR
T53585DI0324Pain[ICD-11: MG30-MG3Z]P04035HMGCR
T98269DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P29466CASP1
T98269DI0146Fibrosis[ICD-11: GA14-GC01]P29466CASP1
T98269DI0366Rheumatoid arthritis[ICD-11: FA20]P29466CASP1
T98269DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P29466CASP1
T53764DI0300Neutropenia[ICD-11: 4B00]Q12884FAP
T45287DI0190Hypertension[ICD-11: BA00-BA04]Q9ULA0DNPEP
T27889DI0009Acute diabete complication[ICD-11: 5A2Y]Q9BYF1ACE2
T27889DI0217Intrathoracic organs injury[ICD-11: NB32]Q9BYF1ACE2
T27889DI0356Pulmonary hypertension[ICD-11: BB01]Q9BYF1ACE2
T71266DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q9Y243AKT3
T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
T36741DI0012Acute myeloid leukaemia[ICD-11: 2A60]O15151MDM4
T36741DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]O15151MDM4
T36741DI0284Myelodysplastic syndrome[ICD-11: 2A37]O15151MDM4
T36741DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O15151MDM4
T42000DI0267Mineral excesses[ICD-11: 5B91]P01584IL1B
T42000DI0269Monogenic autoinflammatory syndrome[ICD-11: 4A60]P01584IL1B
T42000DI0320Osteoarthritis[ICD-11: FA00-FA05]P01584IL1B
T42000DI0366Rheumatoid arthritis[ICD-11: FA20]P01584IL1B
T22839DI0024Alpha-1-antitrypsin deficiency[ICD-11: 5C5A]Q9UNI1CELA1
T22839DI0065Bronchitis[ICD-11: CA20]Q9UNI1CELA1
T63224DI0258Metabolism inborn error[ICD-11: 5C50]P05089ARG1
T21782DI0308Obesity[ICD-11: 5B80-5B81]P12004PCNA
T97587DI0107Crohn disease[ICD-11: DD70]P13612ITGA4
T97587DI0275Multiple sclerosis[ICD-11: 8A40]P13612ITGA4
T97587DI0419Ulcerative colitis[ICD-11: DD71]P13612ITGA4
T02546DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]P35499SCN4A
T17067DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P45974USP5
T17067DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P45974USP5
T51593DI0066Carcinoid syndrome[ICD-11: 5B10]Q8IWU9TPH2
T51593DI0389Small intestine developmental anomaly[ICD-11: DA90]Q8IWU9TPH2
T13259DI0122Diagnostic imaging[ICD-11: N.A.]P51649ALDH5A1
T13259DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P51649ALDH5A1
T11615DI0054Body-focused behaviour disorder[ICD-11: 6B25]Q9UPY5SLC7A11
T97071DI0122Diagnostic imaging[ICD-11: N.A.]Q04609FOLH1
T97071DI0346Prostate cancer[ICD-11: 2C82]Q04609FOLH1
T15855DI0300Neutropenia[ICD-11: 4B00]Q6V1X1DPP8
T66252DI0300Neutropenia[ICD-11: 4B00]Q86TI2DPP9
T52173DI0175Heart failure[ICD-11: BD10-BD1Z]P37088SCNN1A
T52173DI0190Hypertension[ICD-11: BA00-BA04]P37088SCNN1A
T52173DI0311Oedema[ICD-11: MG29]P37088SCNN1A
T52098DI0258Metabolism inborn error[ICD-11: 5C50]P00480OTC
T62391DI0298Neuropathy[ICD-11: 8C0Z]P42263GRIA3
T36053DI0068Cardiac arrhythmia[ICD-11: BC9Z]Q6ZQN7SLCO4C1
T36053DI0175Heart failure[ICD-11: BD10-BD1Z]Q6ZQN7SLCO4C1
T51593DI0066Carcinoid syndrome[ICD-11: 5B10]Q8IWU9TPH2
T51593DI0389Small intestine developmental anomaly[ICD-11: DA90]Q8IWU9TPH2

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