Methyl 12-ethyl-4-hydroxy-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
| Internal ID | 83126be3-b2aa-401f-8835-b7e8eed402dc |
| Taxonomy | Alkaloids and derivatives > Aspidospermatan-type alkaloids |
| IUPAC Name | methyl 12-ethyl-4-hydroxy-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate |
| SMILES (Canonical) | CCC12CC(=C3C4(C1N(CC4)CC5C2O5)C6=CC(=C(C=C6N3)OC)O)C(=O)OC |
| SMILES (Isomeric) | CCC12CC(=C3C4(C1N(CC4)CC5C2O5)C6=CC(=C(C=C6N3)OC)O)C(=O)OC |
| InChI | InChI=1S/C22H26N2O5/c1-4-21-9-11(19(26)28-3)17-22(5-6-24(20(21)22)10-16-18(21)29-16)12-7-14(25)15(27-2)8-13(12)23-17/h7-8,16,18,20,23,25H,4-6,9-10H2,1-3H3 |
| InChI Key | BECBFSXLBJGONE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26N2O5 |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.18417193 g/mol |
| Topological Polar Surface Area (TPSA) | 83.60 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of Methyl 12-ethyl-4-hydroxy-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/4f1a6500-8149-11ee-9c34-39c6b4003542.jpg "2D Structure of Methyl 12-ethyl-4-hydroxy-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-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 | 99.33% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.24% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.95% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.45% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.02% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.83% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.24% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.59% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.09% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.94% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.73% | 91.07% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.68% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.64% | 98.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.30% | 89.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.16% | 95.89% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.08% | 94.42% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.84% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.82% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.42% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.22% | 99.17% |
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.
| Tabernaemontana corymbosa |
| PubChem | 74423099 |
| LOTUS | LTS0200127 |
| wikiData | Q104932622 |