methyl (1R,2S,3R,5R,6S,10S)-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.11,5.02,10.03,8.017,20]henicosa-13(20),17-diene-18-carboxylate
| Internal ID | 80591b0b-07fd-4c92-833b-b21a6114e5cf |
| Taxonomy | Organoheterocyclic compounds > Indolizidines |
| IUPAC Name | methyl (1R,2S,3R,5R,6S,10S)-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.11,5.02,10.03,8.017,20]henicosa-13(20),17-diene-18-carboxylate |
| SMILES (Canonical) | CC1CN2CC3CCC4=C5C(=C(CC56C3(C2CC1C6=O)C)C(=O)OC)CCO4 |
| SMILES (Isomeric) | C[C@@H]1CN2C[C@H]3CCC4=C5C(=C(C[C@@]56[C@]3([C@H]2C[C@H]1C6=O)C)C(=O)OC)CCO4 |
| InChI | InChI=1S/C23H29NO4/c1-12-10-24-11-13-4-5-17-19-14(6-7-28-17)16(21(26)27-3)9-23(19)20(25)15(12)8-18(24)22(13,23)2/h12-13,15,18H,4-11H2,1-3H3/t12-,13-,15-,18-,22-,23-/m1/s1 |
| InChI Key | TVYCEKHYHLUROK-KANWGXABSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H29NO4 |
| Molecular Weight | 383.50 g/mol |
| Exact Mass | 383.20965841 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of methyl (1R,2S,3R,5R,6S,10S)-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.11,5.02,10.03,8.017,20]henicosa-13(20),17-diene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/bc628e30-87b9-11ee-80ba-1d8889a14c99.jpg "2D Structure of methyl (1R,2S,3R,5R,6S,10S)-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.11,5.02,10.03,8.017,20]henicosa-13(20),17-diene-18-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.79% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.44% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.83% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.64% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.62% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.58% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.13% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.63% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.48% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.31% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.11% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.04% | 86.33% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.83% | 94.78% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.30% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.90% | 94.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.74% | 89.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.60% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.28% | 82.69% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.68% | 92.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.67% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.31% | 95.89% |
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.
| Daphniphyllum himalayense |
| Daphniphyllum subverticillatum |
| PubChem | 163106094 |
| LOTUS | LTS0230864 |
| wikiData | Q105265620 |