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Basic Description
| Specifications & Purity | ≥98% |
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Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
- Superclass Alkaloids and derivatives
| Kingdom | Organic compounds |
|---|---|
| Superclass | Alkaloids and derivatives |
| Class | Corynanthean-type alkaloids |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Corynanthean-type alkaloids |
| Alternative Parents | Beta carbolines 3-alkylindoles Aralkylamines Beta hydroxy acids and derivatives Piperidines Benzenoids Pyrroles Heteroaromatic compounds Trialkylamines Amino acids Secondary alcohols Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Corynanthean skeleton - Beta-carboline - Pyridoindole - 3-alkylindole - Indole or derivatives - Indole - Beta-hydroxy acid - Aralkylamine - Piperidine - Hydroxy acid - Benzenoid - Cyclic alcohol - Pyrrole - Heteroaromatic compound - Secondary alcohol - Amino acid - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Amine - Alcohol - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as corynanthean-type alkaloids. These are alkaloids with a structure based on the corynanthean nucleus, which is a tetracycle characterized by an indole fused to a quinolizidine. Additionally, the quinolizidine ring system is substituted to a 2-methylpropyl group and one ethyl group. |
| External Descriptors | yohimban alkaloid |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Names and Identifiers
| IUPAC Name | (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid |
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| INCHI | InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14-,16-,17-,18+/m0/s1 |
| InChIKey | AADVZSXPNRLYLV-GKMXPDSGSA-N |
| Smiles | C1CC(C(C2C1CN3CCC4=C(C3C2)NC5=CC=CC=C45)C(=O)O)O |
| Isomeric SMILES | C1C[C@@H]([C@@H]([C@@H]2[C@@H]1CN3CCC4=C([C@@H]3C2)NC5=CC=CC=C45)C(=O)O)O |
| Alternate CAS | 522-87-2 |
| PubChem CID | 72131 |
| NSC Number | 95096 |
| MeSH Entry Terms | yohimbinic acid |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 340.400 g/mol |
|---|---|
| XLogP3 | 0.300 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 340.179 Da |
| Monoisotopic Mass | 340.179 Da |
| Topological Polar Surface Area | 76.600 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 541.000 |
| 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 | 1 |
Solution Calculators
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