Dopamine



Compound IDCDAMM00251
Common nameDopamine
IUPAC name4-(2-aminoethyl)benzene-1,2-diol
Molecular formulaC8H11NO2

Experimental data

Retention time22.7
Adduct[M+H]+
Actual mz154.087
Theoretical mz154.086
Error2.23
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.21

Identifiers and class information

Inchi keyRWZYAGGXGHYGMB-UHFFFAOYSA-N
SmilesC1=CC(=C(C=C1CCN)O)O
SuperclassBenzenoids
ClassBenzene and substituted derivatives

Plant source

  • Tribulus terrestris L.

    • 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)0
    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)153.18
    Computed dipole moment(dipole)2.708
    Total solvent accessible surface area (SASA)369.715
    Hydrophobic component of SASA (FOSA)84.169
    Hydrophilic component of SASA (FISA)166.571
    Pie component of the SASA (PISA)118.975
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)575.144
    Number of hydrogen bond donors (donorHB)4
    Number of hydrogen bond acceptors (accptHB)2.5
    Free energy of solvation of dipole (dip^2/V)0.0127516
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0135239
    Globularity descriptor (glob)0.904653
    Predicted polarizability in cubic angstroms (QPpolrz)14.789
    Predicted hexadecane/gas partition coefficient (QPlogPC16)6.462
    Predicted octanol/gas partition coefficient (QPlogPoct)11.764
    Predicted water/gas partition coefficient (QPlogPw)9.769
    Predicted octanol/water partition coefficient (QPlogPo/w)-0.98
    Predicted aqueous solubility (QPlogS)0.374
    Conformation-independent predicted aqueous solubility (CIQPlogS)-0.454
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.368
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)65.044
    Predicted brain/blood partition coefficient (QPlogBB)-0.696
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)28.54
    Predicted skin permeability, log Kp (QPlogKp)-5.753
    PM3 calculated ionization potential (IP(ev))8.835
    PM3 calculated electron affinity (EA(eV))-0.108
    Number of likely metabolic reactions (#metab)5
    Prediction of binding to human serum albumin (QPlogKhsa)-0.746
    Predicted qualitative human oral absorption (HumanOralAbsorption)2
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)53.662
    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)72.015
    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
    P06241FYNTyrosine-protein kinase FYNT17980SEA
    O43570CA12Carbonic anhydrase XIIT16987SEA
    P21917DRD4Dopamine D4 receptorT24983SwissTargetPrediction
    P02766TTRTransthyretinT86462SEA
    P14416DRD2Dopamine D2 receptorT67162SwissTargetPrediction
    P43166CA7Carbonic anhydrase VIIT37541SEA
    P23280CA6Carbonic anhydrase VIT06569SEA
    Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
    P22748CA4Carbonic anhydrase IVT53378SEA
    Q96RJ0TAAR1Trace amine-associated receptor 1 (by homology)T99524SEA
    Q01959SLC6A3Dopamine transporterT55959SwissTargetPrediction
    Q6B0I6KDM4DLysine-specific demethylase 4DT17036SwissTargetPrediction and SEA
    P07101THTyrosine 3-hydroxylaseT62390SEA
    P05121SERPINE1Plasminogen activator inhibitor-1T15556SEA
    P35462DRD3Dopamine D3 receptorT02551SwissTargetPrediction
    P21728DRD1Dopamine D1 receptorT22118SwissTargetPrediction and SEA
    P21918DRD5Dopamine D5 receptorT46828SwissTargetPrediction and SEA
    P23975SLC6A2Norepinephrine transporterT21945SwissTargetPrediction
    P16050ALOX15Arachidonate 15-lipoxygenaseT16042SEA
    P18054ALOX12Arachidonate 12-lipoxygenaseT35527SEA
    P48039MTNR1AMelatonin receptor 1AT97613SwissTargetPrediction and SEA
    P49286MTNR1BMelatonin receptor 1BT48268SwissTargetPrediction and SEA
    P04406GAPDHGlyceraldehyde-3-phosphate dehydrogenase liverT39321SEA
    P17936IGFBP3Insulin-like growth factor binding protein 3T33455SEA
    P14679TYRTyrosinaseT97035SEA
    Q9NRA0SPHK2Sphingosine kinase 2T31989SEA
    P10696ALPGAlkaline phosphatase placental-likeT35565SEA
    P37840SNCAAlpha-synucleinT03644SEA
    P24593IGFBP5Insulin-like growth factor binding protein 5T17008SEA
    Q9Y4K0LOXL2Lysyl oxidase homolog 2T25637SEA
    P09172DBHDopamine beta hydroxylaseT74937SEA
    P01100FOSProto-oncogene c-FosT28025SEA
    O14804TAAR5Trace amine receptor 5T60362SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T17980DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P06241FYN
    T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
    T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
    T24983DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P21917DRD4
    T24983DI0370Schizophrenia[ICD-11: 6A20]P21917DRD4
    T86462DI0026Amyloidosis[ICD-11: 5D00]P02766TTR
    T67162DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P14416DRD2
    T67162DI0025Alzheimer disease[ICD-11: 8A20]P14416DRD2
    T67162DI0037Asthma[ICD-11: CA23]P14416DRD2
    T67162DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P14416DRD2
    T67162DI0051Bipolar disorder[ICD-11: 6A60]P14416DRD2
    T67162DI0063Breathing abnormality[ICD-11: MD11]P14416DRD2
    T67162DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P14416DRD2
    T67162DI0073Cerebral ischaemia[ICD-11: 8B1Z]P14416DRD2
    T67162DI0117Depression[ICD-11: 6A70-6A7Z]P14416DRD2
    T67162DI0124Digestive system disease[ICD-11: DE2Z]P14416DRD2
    T67162DI0137Essential hypertension[ICD-11: BA00]P14416DRD2
    T67162DI0142Faecal incontinence[ICD-11: ME07]P14416DRD2
    T67162DI0156Gangrene[ICD-11: MC85]P14416DRD2
    T67162DI0166Glaucoma[ICD-11: 9C61]P14416DRD2
    T67162DI0175Heart failure[ICD-11: BD10-BD1Z]P14416DRD2
    T67162DI0185Hyperaemia[ICD-11: 9A61-9B7Y]P14416DRD2
    T67162DI0190Hypertension[ICD-11: BA00-BA04]P14416DRD2
    T67162DI0196Hypotension[ICD-11: BA20-BA21]P14416DRD2
    T67162DI0205Inborn porphyrin/heme metabolism error[ICD-11: 5C58]P14416DRD2
    T67162DI0214Insomnia[ICD-11: 7A00-7A0Z]P14416DRD2
    T67162DI0222Itching[ICD-11: 1F28-1G07]P14416DRD2
    T67162DI0264Migraine[ICD-11: 8A80]P14416DRD2
    T67162DI0293Nausea/vomiting[ICD-11: MD90]P14416DRD2
    T67162DI0324Pain[ICD-11: MG30-MG3Z]P14416DRD2
    T67162DI0331Parkinsonism[ICD-11: 8A00]P14416DRD2
    T67162DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P14416DRD2
    T67162DI0340Postpartum haemorrhage[ICD-11: JA43]P14416DRD2
    T67162DI0354Psychotic disorder[ICD-11: 6A20-6A25]P14416DRD2
    T67162DI0356Pulmonary hypertension[ICD-11: BB01]P14416DRD2
    T67162DI0370Schizophrenia[ICD-11: 6A20]P14416DRD2
    T67162DI0396Substance abuse[ICD-11: 6C40]P14416DRD2
    T67162DI0408Thyrotoxicosis[ICD-11: 5A02]P14416DRD2
    T67162DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P14416DRD2
    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
    T99524DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]Q96RJ0TAAR1
    T99524DI0149Focal/segmental autonomic disorder[ICD-11: 8D8A]Q96RJ0TAAR1
    T99524DI0290Narcolepsy[ICD-11: 7A20]Q96RJ0TAAR1
    T55959DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]Q01959SLC6A3
    T55959DI0051Bipolar disorder[ICD-11: 6A60]Q01959SLC6A3
    T55959DI0101Corneal disease[ICD-11: 9A76-9A78]Q01959SLC6A3
    T55959DI0290Narcolepsy[ICD-11: 7A20]Q01959SLC6A3
    T55959DI0308Obesity[ICD-11: 5B80-5B81]Q01959SLC6A3
    T55959DI0331Parkinsonism[ICD-11: 8A00]Q01959SLC6A3
    T62390DI0019Adrenomedullary hyperfunction[ICD-11: 5A75]P07101TH
    T62390DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P07101TH
    T15556DI0037Asthma[ICD-11: CA23]P05121SERPINE1
    T15556DI0405Thrombosis[ICD-11: DB61-GB90]P05121SERPINE1
    T02551DI0051Bipolar disorder[ICD-11: 6A60]P35462DRD3
    T02551DI0331Parkinsonism[ICD-11: 8A00]P35462DRD3
    T22118DI0003Abortion[ICD-11: JA00]P21728DRD1
    T22118DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P21728DRD1
    T22118DI0190Hypertension[ICD-11: BA00-BA04]P21728DRD1
    T22118DI0331Parkinsonism[ICD-11: 8A00]P21728DRD1
    T46828DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P21918DRD5
    T21945DI0013Acute pain[ICD-11: MG31]P23975SLC6A2
    T21945DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P23975SLC6A2
    T21945DI0087Chronic pain[ICD-11: MG30]P23975SLC6A2
    T21945DI0101Corneal disease[ICD-11: 9A76-9A78]P23975SLC6A2
    T21945DI0117Depression[ICD-11: 6A70-6A7Z]P23975SLC6A2
    T21945DI0166Glaucoma[ICD-11: 9C61]P23975SLC6A2
    T21945DI0264Migraine[ICD-11: 8A80]P23975SLC6A2
    T21945DI0301Nicotine use disorder[ICD-11: 6C4A]P23975SLC6A2
    T21945DI0308Obesity[ICD-11: 5B80-5B81]P23975SLC6A2
    T21945DI0324Pain[ICD-11: MG30-MG3Z]P23975SLC6A2
    T21945DI0395Stomach cancer[ICD-11: 2B72]P23975SLC6A2
    T97613DI0214Insomnia[ICD-11: 7A00-7A0Z]P48039MTNR1A
    T48268DI0214Insomnia[ICD-11: 7A00-7A0Z]P49286MTNR1B
    T39321DI0279Muscular atrophy[ICD-11: 8B61]P04406GAPDH
    T39321DI0280Muscular dystrophy[ICD-11: 8C70]P04406GAPDH
    T33455DI0115Dementia[ICD-11: 6D80-6D8Z]P17936IGFBP3
    T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
    T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
    T31989DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9NRA0SPHK2
    T03644DI0025Alzheimer disease[ICD-11: 8A20]P37840SNCA
    T03644DI0044Autonomic nervous system disorder[ICD-11: 8D87]P37840SNCA
    T03644DI0331Parkinsonism[ICD-11: 8A00]P37840SNCA
    T25637DI0095Colorectal cancer[ICD-11: 2B91]Q9Y4K0LOXL2
    T74937DI0175Heart failure[ICD-11: BD10-BD1Z]P09172DBH
    T74937DI0341Post-traumatic stress disorder[ICD-11: 6B40]P09172DBH

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