methyl (1R,15S,18R,19S,20R)-18-hydroxy-8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
| Internal ID | 3db679b5-9032-45e0-8349-4d16c453e7bb |
| Taxonomy | Alkaloids and derivatives > Yohimbine alkaloids |
| IUPAC Name | methyl (1R,15S,18R,19S,20R)-18-hydroxy-8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| SMILES (Canonical) | COC1=CC=CC2=C1C3=C(N2)C4CC5C(CCC(C5C(=O)OC)O)CN4CC3 |
| SMILES (Isomeric) | COC1=CC=CC2=C1C3=C(N2)[C@H]4C[C@@H]5[C@H](CC[C@H]([C@H]5C(=O)OC)O)CN4CC3 |
| InChI | InChI=1S/C22H28N2O4/c1-27-18-5-3-4-15-19(18)13-8-9-24-11-12-6-7-17(25)20(22(26)28-2)14(12)10-16(24)21(13)23-15/h3-5,12,14,16-17,20,23,25H,6-11H2,1-2H3/t12-,14-,16-,17-,20+/m1/s1 |
| InChI Key | WMMZYEBFJWWUJX-HQAMDYDRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28N2O4 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.20490738 g/mol |
| Topological Polar Surface Area (TPSA) | 74.80 Ų |
| XlogP | 2.90 |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.37% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.55% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.15% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.18% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.86% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.80% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.58% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.54% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.24% | 98.95% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 88.32% | 91.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.71% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.39% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 84.11% | 97.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.99% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.31% | 95.89% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.11% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.58% | 94.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.50% | 97.25% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 81.91% | 95.12% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.80% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.25% | 94.00% |
| CHEMBL228 | P31645 | Serotonin transporter | 81.21% | 95.51% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.78% | 100.00% |
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.
| Alstonia venenata |
| PubChem | 163000864 |
| LOTUS | LTS0183765 |
| wikiData | Q105308686 |