methyl (1R,15S,17R,18R,19S,20S)-17-(2-acetamidobenzoyl)oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
| Internal ID | b9b4b077-0e21-4621-92b5-97c488242930 |
| Taxonomy | Alkaloids and derivatives > Yohimbine alkaloids |
| IUPAC Name | methyl (1R,15S,17R,18R,19S,20S)-17-(2-acetamidobenzoyl)oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| SMILES (Canonical) | CC(=O)NC1=CC=CC=C1C(=O)OC2CC3CN4CCC5=C(C4CC3C(C2OC)C(=O)OC)NC6=C5C=CC(=C6)OC |
| SMILES (Isomeric) | CC(=O)NC1=CC=CC=C1C(=O)O[C@@H]2C[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3[C@@H]([C@H]2OC)C(=O)OC)NC6=C5C=CC(=C6)OC |
| InChI | InChI=1S/C32H37N3O7/c1-17(36)33-24-8-6-5-7-22(24)31(37)42-27-13-18-16-35-12-11-21-20-10-9-19(39-2)14-25(20)34-29(21)26(35)15-23(18)28(30(27)40-3)32(38)41-4/h5-10,14,18,23,26-28,30,34H,11-13,15-16H2,1-4H3,(H,33,36)/t18-,23+,26-,27-,28+,30+/m1/s1 |
| InChI Key | JIFVMTQVZQNMCX-YOUPYODTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H37N3O7 |
| Molecular Weight | 575.70 g/mol |
| Exact Mass | 575.26315053 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.46% | 96.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 97.69% | 95.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.67% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.55% | 95.56% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 93.42% | 92.67% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.92% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.91% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.39% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.38% | 94.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.22% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.07% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.12% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.79% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.74% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.59% | 85.14% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 86.65% | 91.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.14% | 95.89% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.34% | 92.98% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.96% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.51% | 90.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.83% | 94.23% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.52% | 97.36% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.17% | 94.97% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Catharanthus trichophyllus |
| PubChem | 14314388 |
| LOTUS | LTS0111273 |
| wikiData | Q105128999 |