methyl (8R)-8-ethyl-15-methoxy-6-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4,14(19),15,17-hexaene-5-carboxylate
| Internal ID | 672ddbf4-3408-4436-ba5a-b9c8b048157b |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | methyl (8R)-8-ethyl-15-methoxy-6-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4,14(19),15,17-hexaene-5-carboxylate |
| SMILES (Canonical) | CCC12CN3CCC4=C(C3=CC1=C(C(=O)O2)C(=O)OC)NC5=C4C(=CC=C5)OC |
| SMILES (Isomeric) | CC[C@]12CN3CCC4=C(C3=CC1=C(C(=O)O2)C(=O)OC)NC5=C4C(=CC=C5)OC |
| InChI | InChI=1S/C22H22N2O5/c1-4-22-11-24-9-8-12-17-14(6-5-7-16(17)27-2)23-19(12)15(24)10-13(22)18(20(25)28-3)21(26)29-22/h5-7,10,23H,4,8-9,11H2,1-3H3/t22-/m0/s1 |
| InChI Key | DZKORSWHZPDFEP-QFIPXVFZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22N2O5 |
| Molecular Weight | 394.40 g/mol |
| Exact Mass | 394.15287181 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of methyl (8R)-8-ethyl-15-methoxy-6-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4,14(19),15,17-hexaene-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1e7c7770-8572-11ee-989d-792b3ce910a0.jpg "2D Structure of methyl (8R)-8-ethyl-15-methoxy-6-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4,14(19),15,17-hexaene-5-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 | 99.45% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.82% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.21% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.81% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.23% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.47% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.19% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.08% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.19% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.39% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.10% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.17% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.73% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.10% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 83.63% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.26% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.87% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.19% | 97.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.78% | 95.17% |
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 speciosa |
| PubChem | 11486236 |
| LOTUS | LTS0076556 |
| wikiData | Q104991857 |