Information
Anisodamine Hydrobromide Anisodamine (6-Hydroxyhyoscyamine) is a naturally occurring atropine derivative and exhibits anti-inflammatory activity. It also inhibits α1-adrenergic receptors and muscarinic acetylcholine receptors (mAChRs) .
| ALogP | 1.121 |
|---|---|
| HBD Count | 2 |
| Rotatable Bond | 5 |
| Canonical Smiles | CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3.Br |
|---|---|
| IUPAC Name | [(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate;hydrobromide |
| InChIKey | KMYQCELRVANQNG-YXGOVGSCSA-N |
| INCHI | 1S/C17H23NO4.BrH/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11;/h2-6,12-16,19-20H,7-10H2,1H3;1H/t12-,13-,14+,15+,16-;/m0./s1 |
| Isomeric SMILES | CN1[C@H]2C[C@@H](C[C@@H]1[C@H](C2)O)OC(=O)[C@H](CO)C3=CC=CC=C3.Br |
| PubChem CID | 118856046 |
| Molecular Weight | 386.28 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Alkaloids and derivatives |
| Class | Tropane alkaloids |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tropane alkaloids |
| Alternative Parents | Fatty acid esters Beta hydroxy acids and derivatives Piperidines N-alkylpyrrolidines Benzene and substituted derivatives 1,3-aminoalcohols Trialkylamines Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Hydrobromides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Tropane alkaloid - Fatty acid ester - Beta-hydroxy acid - Fatty acyl - Benzenoid - N-alkylpyrrolidine - Piperidine - Hydroxy acid - Monocyclic benzene moiety - Pyrrolidine - Cyclic alcohol - 1,3-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrobromide - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane. |
| External Descriptors | Not available |
| Sensitivity | light sensitive;Moisture sensitive |
|---|---|
| DMSO(mg / mL) Max Solubility | 77 |
| DMSO(mM) Max Solubility | 199.337268302786 |
| Water(mg / mL) Max Solubility | -1 |
| Molecular Weight | 386.300 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 385.089 Da |
| Monoisotopic Mass | 385.089 Da |
| Topological Polar Surface Area | 70.000 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 396.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 5 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |
