Dopamine
PubChem CID: 681
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| Compound Synonyms | dopamine, 4-(2-Aminoethyl)benzene-1,2-diol, 51-61-6, 3-Hydroxytyramine, Oxytyramine, Hydroxytyramin, Dopamin, 3,4-dihydroxyphenethylamine, hydroxytyramine, intropin, 4-(2-Aminoethyl)catechol, 2-(3,4-dihydroxyphenyl)ethylamine, Dopamina, Dopaminum, Dophamine, 4-(2-Aminoethyl)pyrocatechol, 3,4-Dihydroxyphenylethylamine, 4-(2-Aminoethyl)-1,2-benzenediol, L-DOPAMINE, ASL 279, Pyrocatechol, 4-(2-aminoethyl)-, 1,2-Benzenediol, 4-(2-aminoethyl)-, Dopaminum [INN-Latin], Dopamina [INN-Spanish], Dobutamine a, A-dopamine, 3-Hydroxtyramine, KW-3-060, alpha-(3,4-Dihydroxyphenyl)-beta-aminoethane, 4-(2-aminoethyl)-pyrocatechol, NSC 173182, HSDB 3068, UNII-VTD58H1Z2X, EINECS 200-110-0, VTD58H1Z2X, Dopamine (INN), NSC-173182, a-(3,4-Dihydroxyphenyl)-b-aminoethane, DTXSID6022420, CHEBI:18243, 4-(2-Aminoethyl)-1,2-bezenediol, DTXCID602420, 50444-17-2, Revimine, 3,4 Dihydroxyphenethylamine, LDP, NCGC00015519-05, Dopaminum (INN-Latin), Pyrocatechol, 4-(2-aminoethyl)- (8CI), DOPAMINE [INN], Dopamina (INN-Spanish), Dopamine [INN:BAN], .alpha.-(3,4-Dihydroxyphenyl)-.beta.-aminoethane, (3H)-Dopamine, Pyrocatechol, 4-(2-aminoethyl)-, hydrochloride, 62-31-7 (HYDROCHLORIDE), CAS-51-61-6, Dopamine Solution in Methanol, 100ug/mL, Medopa (TN), NSC169105, NSC173182, 1,2-Benzenediol, 4-(2-aminoethyl)- (9CI), NORADRENALINE TARTRATE IMPURITY C (EP IMPURITY), NORADRENALINE TARTRATE IMPURITY C [EP IMPURITY], Intropin [*hydrochloride*], 4-(2-Aminoethyl)-1,2-benzenediol hydrochloride, 4-(2-aminoethyl)benzene-1,2-diol, hydrochloride, DOBUTAMINE HYDROCHLORIDESPECIFIED IMPURITY A (EP IMPURITY), DOBUTAMINE HYDROCHLORIDESPECIFIED IMPURITY A [EP IMPURITY], SR-01000075366, .beta.-(3,4-Dihydroxyphenyl)ethylamine hydrochloride, m-Hydroxytyramine-, Dopamine (USAN)(*hydrochloride*), Dopamine1515, IP 498, MFCD00130258, Intropin (Salt/Mix), Spectrum_001012, 1,2-Benzenediol, 4-(2-aminoethyl)-, labeled with tritium, DOPAMINE [HSDB], DOPAMINE [MI], CHEMBL59, DOPAMINE [VANDF], Spectrum2_001023, Spectrum3_000406, Spectrum4_000525, Spectrum5_000945, Lopac-H-8502, Biomol-NT_000001, bmse000909, bmse000933, DOPAMINE [WHO-DD], SCHEMBL8505, 1, 4-(2-aminoethyl)-, Lopac0_000586, Oprea1_088821, BSPBio_001932, GTPL940, KBioGR_001129, KBioGR_002388, KBioGR_002484, KBioSS_001492, KBioSS_002393, KBioSS_002491, cid_65340, BIDD:ER0506, DivK1c_000780, SPECTRUM1505155, SPBio_001205, BPBio1_001123, 153C5321-5FEE-4B0B-8925-F388F0EEEBD1, BDBM55121, KBio1_000780, KBio2_001492, KBio2_002388, KBio2_002484, KBio2_004060, KBio2_004956, KBio2_005052, KBio2_006628, KBio2_007524, KBio2_007620, KBio3_001152, KBio3_002867, KBio3_002962, cMAP_000036, cMAP_000065, NINDS_000780, HMS3743I03, BCP34189, Tox21_110167, 2-(3, 4-Dihydroxyphenyl)ethylamine, 2-(3,4-dihydroxyphenyl) ethylamine, BBL013043, STK301601, 3,4-DihydroxyphenylA currencythylamin, AKOS003790978, Tox21_110167_1, CCG-204675, DB00988, FS-5341, MSK000570-100M, SDCCGSBI-0050568.P005, 2-(3,4-Dihydroxyphenyl)-1-ethanamine, 4-(2-Amino-ethyl)-benzene-1,2-diol, 4-(2-Aminoethyl)-1,2-benzenediol #, IDI1_000780, UPCMLD0ENAT5885989:001, NCGC00015519-01, NCGC00015519-02, NCGC00015519-03, NCGC00015519-04, NCGC00015519-07, NCGC00015519-08, NCGC00015519-09, NCGC00015519-10, NCGC00015519-11, NCGC00015519-13, NCGC00015519-25, NCGC00096050-01, NCGC00096050-02, NCGC00096050-03, NCGC00096050-04, NCGC00096050-05, BP-23276, 4-(2-aminoethyl)pyrocatechol, hydrochloride, SBI-0050568.P004, 1ST000570-100M, benzene, 1-(2-amino)ethyl-3,4-dihydroxy-, NS00000608, EN300-35022, C03758, D07870, F21485, 4-(2-azanylethyl)benzene-1,2-diol, hydrochloride, AB00053463-12, AB00053463_13, AB00053463_14, L000232, Q170304, SR-01000075366-7, BRD-K43887077-003-25-5, BRD-K43887077-003-26-3, BRD-K43887077-003-27-1, DOBUTAMINE HYDROCHLORIDE IMPURITY A [EP IMPURITY], Oseltamivir-d3, Hydroxytyramin, 4-(2-Aminoethyl)benzene-1,2-diol, 200-110-0, 86389-83-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Phenylethylamines |
| Deep Smiles | NCCcccccc6)O))O |
| Heavy Atom Count | 11.0 |
| Pathway Kegg Map Id | map00350 |
| Classyfire Class | Phenols |
| Description | Occurs in several higher plants, such as banana (Musa sapientum). As a member of the catecholamine family, dopamine is a precursor to norepinephrine (noradrenaline) and then epinephrine (adrenaline) in the biosynthetic pathways for these neurotransmitters. Dopamine is elevated in the urine of people who consume bananas. Dopamine is found in many foods, some of which are garden onion, purslane, garden tomato, and swiss chard. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzenediols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 119.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | P20711, P14416, P21917 |
| Uniprot Id | P14679, P27338, P21397, P09172, P21964, P20711, P19801, Q16853, O75106, P11712, P33261, P10635, P05177, O76082, P14416, P21917, Q01959, O15245, O15244, O75751, Q9NYX4, Q9ULU8, Q86UW7, P35462, P21728, P21918, Q99586, Q99587, P61169, P19327, P35368, P18089, Q95136, P18901, P20288, P33535, P43140, P31645, P23975, O95622, P29276, Q712U5, P19020, P48039, P49286, P30729, P22909, P18090, P54833, P21932, P23977, P08588, P06241, Q9D6N1, P00918, P00915, O70423, P43166, Q9ULX7, P35218, Q9Y2D0, P23280, Q16790, O43570, P53615, P07451, P22748, Q99N23, P07550, O42713, Q3I4V7, Q5AJ71, Q50565, Q6FTL6, P46063, Q99714, B2RXH2, P27695, P42345, Q9NUW8, P10636, Q16665, P00352, Q9F4F7, P16050, O97447, P28482, P40225, P04637, n.a., Q4Q090, Q99549, Q96KQ7, O15648, P39748, Q99700, O89049, Q9UNA4, Q9UBT6, Q9HAW8, Q9HAW7, P22309, P22310, P54855, P16662, P25094, Q9Z0E8, Q63089, Q9R0W2, O88446, O94925, P58335, P15289, O70127, O95342, P54803, P40881, P28223, P28335, Q4CVY4, Q9Y6A2, P0DTD1, Q2KJ64, P37840, Q16236 |
| Iupac Name | 4-(2-aminoethyl)benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT242, NPT243, NPT244, NPT246, NPT228, NPT245, NPT4046, NPT4047, NPT1811, NPT47, NPT149, NPT48, NPT49, NPT940, NPT50, NPT51, NPT211, NPT94, NPT792, NPT282, NPT96, NPT539, NPT110, NPT226, NPT920 |
| Xlogp | -1.0 |
| Superclass | Benzenoids |
| Subclass | Phenols and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H11NO2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYFYYTLLBUKUHU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -0.879 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | -0.108 |
| Synonyms | (3H)-Dopamine, 1,2-Benzenediol, 4-(2-aminoethyl)- (9CI), 2-(3,4-Dihydroxyphenyl)ethylamine, 3-Hydroxtyramine, 3-Hydroxytyramine, 3,4-Dihydroxyphenethylamine, 3,4-Dihydroxyphenylethylamine, 4-(2-Aminoethyl)-1,2-benzenediol, 4-(2-Aminoethyl)-1,2-benzenediol, 9CI, 4-(2-Aminoethyl)-pyrocatechol, 4-(2-aminoethyl)benzene-1,2-diol, 4-(2-Aminoethyl)catechol, 4-(2-Aminoethyl)pyrocatechol, a-(3,4-Dihydroxyphenyl)-b-aminoethane, alpha-(3,4-Dihydroxyphenyl)-beta-aminoethane, ASL 279, Cardiosteril, Dopamin, Dopamina, Dopaminum, Dopastat, Dophamine, Dynatra, Hydroxytyramin, Hydroxytyramine, Intropin, NSC 169105, Oxytyramine, Revivan, 4-(2-Aminoethyl)benzene-1,2-diol, Deoxyepinephrine, Medopa, 3,4 Dihydroxyphenethylamine, Hydrochloride, dopamine, Dopamine hydrochloride, 3-hydroxytyramine, dopamine |
| Substituent Name | Catecholamine, Phenethylamine, Aralkylamine, Hydrocarbon derivative, Primary amine, Organooxygen compound, Organonitrogen compound, Primary aliphatic amine, Amine, Aromatic homomonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CN, cO |
| Compound Name | Dopamine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 153.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 153.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 153.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.4439585636363635 |
| Inchi | InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 |
| Smiles | C1=CC(=C(C=C1CCN)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Catecholamines and derivatives |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Beta Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Crataegus Rhipidophylla (Plant) Rel Props:Reference:ISBN:9788172362133 - 9. Outgoing r'ship
FOUND_INto/from Cucurbita Pepo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Cytisus Scoparius (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 11. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9788172361150 - 14. Outgoing r'ship
FOUND_INto/from Mucuna Pruriens (Plant) Rel Props:Reference:ISBN:9788172362461 - 15. Outgoing r'ship
FOUND_INto/from Musa Paradisiaca (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788172362140 - 16. Outgoing r'ship
FOUND_INto/from Musa Sapientum (Plant) Rel Props:Source_db:fooddb_chem_all - 17. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:fooddb_chem_all - 18. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Source_db:fooddb_chem_all - 19. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Piper Argyrophyllum (Plant) Rel Props:Source_db:npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Prunus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Secale Cereale (Plant) Rel Props:Source_db:npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Solanum Lycopersicum (Plant) Rel Props:Source_db:fooddb_chem_all - 26. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all - 27. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Stachytarpheta Jamaicensis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 29. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:fooddb_chem_all