methyl (1R,15R,16S,20S)-8-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate
| Internal ID | eaa8e22f-8c05-45b7-9ed0-4d30f51a516e |
| Taxonomy | Alkaloids and derivatives > Yohimbine alkaloids |
| IUPAC Name | methyl (1R,15R,16S,20S)-8-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate |
| SMILES (Canonical) | CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=C4C(=CC=C5)OC |
| SMILES (Isomeric) | C[C@H]1[C@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=C4C(=CC=C5)OC |
| InChI | InChI=1S/C22H26N2O4/c1-12-15-10-24-8-7-13-20-17(5-4-6-19(20)26-2)23-21(13)18(24)9-14(15)16(11-28-12)22(25)27-3/h4-6,11-12,14-15,18,23H,7-10H2,1-3H3/t12-,14-,15+,18+/m0/s1 |
| InChI Key | QXSGZNGSUBCBAZ-CTNYNGJSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26N2O4 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.18925731 g/mol |
| Topological Polar Surface Area (TPSA) | 63.80 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of methyl (1R,15R,16S,20S)-8-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/833853e0-8437-11ee-a2c9-ddb0c326c4b8.jpg "2D Structure of methyl (1R,15R,16S,20S)-8-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate")
| 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 | 99.01% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.27% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.10% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.68% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.83% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.72% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.10% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.37% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 86.75% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.08% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.20% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.09% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.09% | 94.00% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 81.39% | 95.12% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.17% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.16% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.17% | 89.00% |
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.
| Mitragyna diversifolia |
| Mitragyna hirsuta |
| Mitragyna speciosa |
| PubChem | 154497013 |
| LOTUS | LTS0218493 |
| wikiData | Q105229865 |