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Hyoscyamine

PubChem CID: 3661

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Compound Synonyms L-Hyoscyamine, hyoscyamine, Atropine sulfate, DL-Tropyl tropate, Daturine (sulfate), 1.alpha.H,5.alpha.H-Tropan-3.alpha.-ol (.+/-.)-tropate (ester), 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate, 83454-31-3, Benzeneacetic acid, .alpha.-(hydroxymethyl)- 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester endo-(.+/-.)-, L-Hyoscyamine (sulfate), CHEMBL195, SR-01000075162, Atropine sulfate anhydrous, Benzeneacetic acid, .alpha.-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, [3(S)-endo]-, Atropine,(-), Atropisol (Salt/Mix), Spectrum_001159, L-HYOSCYAMINE HEMISULFATE SALT, ()-HYOSCYAMINE, (.+/-.)-Atropine, Prestwick0_000565, Prestwick1_000565, Prestwick2_000565, Prestwick3_000565, Spectrum2_000094, Spectrum3_000307, Spectrum4_001813, Spectrum5_000545, (.+/-.)-Hyoscyamine, Benzeneacetic acid, .alpha.-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, [3(S)-endo]-, sulfate (2:1) (salt), UPCMLD-DP018, SCHEMBL2813, (.+/-.)-Tropyl tropate, CHEMBL9751, Lopac0_000042, Lopac0_000567, Oprea1_442738, BSPBio_000350, BSPBio_001874, KBioGR_002450, KBioSS_001639, DivK1c_000558, SPBio_000048, SPBio_002569, BPBio1_000386, UPCMLD-DP018:001, BDBM86231, KBio1_000558, KBio2_001639, KBio2_004207, KBio2_006775, KBio3_001374, DTXSID00858967, CHEBI:104243, NINDS_000558, HMS3261B16, HMS3372F19, HMS3373B22, HMS3652A17, L-Hyoscyamine, analytical standard, NAA26935, NSC_3661, Tox21_500567, BBL033747, STL374102, (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate, AKOS009031432, CCG-204138, FA31540, LP00567, SDCCGMLS-0066623.P001, SDCCGSBI-0050031.P007, Tropic acid, 3-.alpha.-tropanyl ester, CAS_51-55-8, IDI1_000558, SMP1_000031, L-Hyoscyamine, >=98% (TLC), powder, NCGC00015026-03, NCGC00015026-04, NCGC00015026-05, NCGC00015026-06, NCGC00015026-07, NCGC00015026-08, NCGC00015026-09, NCGC00015026-10, NCGC00015026-11, NCGC00015026-12, NCGC00015026-13, NCGC00015026-14, NCGC00015026-21, NCGC00015026-22, NCGC00015026-28, NCGC00093951-01, NCGC00093951-02, NCGC00093951-03, NCGC00093951-04, NCGC00094699-01, NCGC00094699-02, NCGC00161600-01, NCGC00161600-02, NCGC00161600-03, NCGC00261252-01, AC-15995, VS-12248, SBI-0050031.P005, DB-051989, A0754, AB00514677, CS-0526746, EU-0100567, H0450, NS00008542, D88314, H 9002, SBI-0050031.0001, AB00514677_07, 2-Phenylhydracrylic acid 3-.alpha.-tropanyl ester, L001264, .beta.-Phenyl-.gamma.-oxypropionsaeure-tropyl-ester, 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl tropate #, SR-01000075162-1, SR-01000075162-2, BRD-A93739713-065-03-5, BRD-A93739713-065-04-3, Q27181620, SR-01000075162-12, SR-01000075162-13, 1.alpha.H,5.alpha.H-Tropan-3.alpha.-ol (.+/-.)-tropate, 1-.alpha.-H,5-.alpha.-H-Tropan-3-.alpha.-ol (.+/-.)-tropate, (8-methyl-8-azabicy-clo[3.2.1]oct-3-yl) 3-hydroxy-2-phenylpropanoate, (8-methyl-8-azabicyclo[3.2.1]oct-3-yl) 3-hydroxy-2-phenyl-propanoate, 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl alpha-(hydroxymethyl)benzeneacetate, 3-hydroxy-2-phenylpropanoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester, .alpha.-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-, Benzeneacetic acid, .alpha.-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester
Topological Polar Surface Area 49.8
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 21.0
Description Atropine, a naturally occurring belladonna alkaloid, is a racemic mixture of equal parts of d- and l-hyoscyamine, whose activity is due almost entirely to the levo isomer of the drug. Atropine is commonly classified as an anticholinergic or antiparasympathetic (parasympatholytic) drug. More precisely, however, it is termed an antimuscarinic agent since it antagonizes the muscarine-like actions of acetylcholine and other choline esters. Adequate doses of atropine abolish various types of reflex vagal cardiac slowing or asystole. The drug also prevents or abolishes bradycardia or asystole produced by injection of choline esters, anticholinesterase agents or other parasympathomimetic drugs, and cardiac arrest produced by stimulation of the vagus. Atropine may also lessen the degree of partial heart block when vagal activity is an etiologic factor. Atropine in clinical doses counteracts the peripheral dilatation and abrupt decrease in blood pressure produced by choline esters. However, when given by itself, atropine does not exert a striking or uniform effect on blood vessels or blood pressure. Atropine is found in burdock.
Isotope Atom Count 0.0
Molecular Complexity 353.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a., P20309
Iupac Name (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
Prediction Hob 1.0
Class Benzene and substituted derivatives
Target Id NPT264
Xlogp 1.8
Superclass Benzenoids
Subclass Phenylacetic acid derivatives
Molecular Formula C17H23NO3
Prediction Swissadme 1.0
Inchi Key RKUNBYITZUJHSG-UHFFFAOYSA-N
Fcsp3 0.5882352941176471
Logs -2.033
Rotatable Bond Count 5.0
State Solid
Logd 1.315
Synonyms (&plusmn, )-atropine, (&plusmn, )-hyoscyamine, (+-)-atropine, (+-)-hyoscyamine, (+,-)-tropyl tropate, (+,-)-Tropyl tropic acid, (+/-)-atropine, (+/-)-hyoscyamine, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate, (3-Endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropic acid, [(1S,5R)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl] 3-hydroxy-2-phenyl-propanoate, [(1S,5R)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl] 3-hydroxy-2-phenyl-propanoic acid, 1-&alpha, -H,5-&alpha, -H-Tropan-3-&alpha, -ol (.+/-.)-tropate, 1-alpha-H,5-alpha-H-Tropan-3-alpha-ol (+-)-tropate (ester), 1&alpha, H,5&alpha, H-Tropan-3&alpha, -ol (&plusmn, )-tropate, 1alphaH,5alphaH-Tropan-3alpha-ol (+-)-tropate (ester), 2-Phenylhydracrylic acid 3-&alpha, -tropanyl ester, 2-Phenylhydracrylic acid 3-alpha-tropanyl ester, 51-55-8 (FREE BASE), 5908-99-6 (SULFATE(2:1), MONOHYDRATE), 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate, 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoic acid, 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl tropate, 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl tropic acid, Anaspaz, Atnaa, Atropen, Atropen (TN), Atropin, Atropin-flexiolen, Atropina, Atropine, Atropine (usp), Atropine [ban], Atropine Ont 1%, Atropine sulfate, Atropine sulfate ansyr plastic syringe, Atropinol, Atropinum, Atropisol, Atropt, Belladenal, Bellergal-s, Butibel, Cytospaz, DL-hyoscyamine, DL-Tropanyl 2-hydroxy-1-phenylpropionate, DL-tropyl tropate, DL-tropyltropate, DL-Tropyltropic acid, Donnagel, Donnatal, Eyesules, Hycodan, Hyoscyamine, Hyoscyamine sulfate, Isopto Atropine 1%, Isopto-atropine, Lomotil, Lonox, Minims, Minims Atropine Sulphate 1%, Neo-diophen, Protamine + atropine, Protamine and atropine, tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate, Tropic acid, 3-&alpha, -tropanyl ester, Tropic acid, 3-alpha-tropanyl ester, Tropic acid, ester with tropine, Tropine (+/-)-tropate, Tropine tropate, Tropine tropic acid, Tropine, tropate (ester), Troyl tropate, Urised, Atropine sulfate, 3(S)-endo-isomer, Hyoscyamine hydrobromide, Hyoscyamine hydrochloride, Atropine, 3(S)-endo-isomer, Hyoscyamine sulfate anhydrous
Substituent Name Phenylacetate, Tropane alkaloid, Beta-hydroxy acid, N-alkylpyrrolidine, Piperidine, Hydroxy acid, Pyrrolidine, Tertiary aliphatic amine, Tertiary amine, Carboxylic acid ester, Azacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Organonitrogen compound, Carbonyl group, Amine, Alcohol, Aromatic heteropolycyclic compound
Compound Name Hyoscyamine
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 289.168
Formal Charge 0.0
Monoisotopic Mass 289.168
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 289.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Esol -2.668453571428571
Inchi InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
Smiles CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
Nring 3.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Tropane alkaloids

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