methyl (1S,15R,18S,19R,20R)-18-acetyloxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
| Internal ID | 02971b21-f83e-44a9-bc84-70e5a243e83d |
| Taxonomy | Alkaloids and derivatives > Yohimbine alkaloids |
| IUPAC Name | methyl (1S,15R,18S,19R,20R)-18-acetyloxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| SMILES (Canonical) | CC(=O)OC1CCC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45 |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@H]2CN3CCC4=C([C@@H]3C[C@H]2[C@H]1C(=O)OC)NC5=CC=CC=C45 |
| InChI | InChI=1S/C23H28N2O4/c1-13(26)29-20-8-7-14-12-25-10-9-16-15-5-3-4-6-18(15)24-22(16)19(25)11-17(14)21(20)23(27)28-2/h3-6,14,17,19-21,24H,7-12H2,1-2H3/t14-,17+,19-,20-,21+/m0/s1 |
| InChI Key | AVICMXMDDSGUEL-XPVMQVPNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28N2O4 |
| Molecular Weight | 396.50 g/mol |
| Exact Mass | 396.20490738 g/mol |
| Topological Polar Surface Area (TPSA) | 71.60 Ų |
| XlogP | 3.00 |
| 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 | 98.66% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.22% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.22% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.40% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.36% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.58% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 93.47% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.26% | 97.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 87.99% | 95.00% |
| CHEMBL5028 | O14672 | ADAM10 | 87.23% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.92% | 98.75% |
| CHEMBL228 | P31645 | Serotonin transporter | 86.62% | 95.51% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 84.37% | 90.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.13% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.07% | 91.19% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.65% | 88.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.69% | 98.59% |
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.
| Aspidosperma excelsum |
| PubChem | 163009240 |
| LOTUS | LTS0085431 |
| wikiData | Q104919520 |