methyl (1S,2S,3R,5R,6S,8R,10S)-2,6-dimethyl-8-oxido-21-oxo-14-oxa-8-azoniahexacyclo[11.6.1.11,5.02,10.03,8.017,20]henicosa-13(20),17-diene-18-carboxylate
| Internal ID | 101ab175-960f-48b3-8ff1-5bffe5dd63c5 |
| Taxonomy | Organoheterocyclic compounds > Indolizidines |
| IUPAC Name | methyl (1S,2S,3R,5R,6S,8R,10S)-2,6-dimethyl-8-oxido-21-oxo-14-oxa-8-azoniahexacyclo[11.6.1.11,5.02,10.03,8.017,20]henicosa-13(20),17-diene-18-carboxylate |
| SMILES (Canonical) | CC1C[N+]2(CC3CCC4=C5C(=C(CC56C3(C2CC1C6=O)C)C(=O)OC)CCO4)[O-] |
| SMILES (Isomeric) | C[C@@H]1C[N@+]2(C[C@H]3CCC4=C5C(=C(C[C@]56[C@]3([C@H]2C[C@H]1C6=O)C)C(=O)OC)CCO4)[O-] |
| InChI | InChI=1S/C23H29NO5/c1-12-10-24(27)11-13-4-5-17-19-14(6-7-29-17)16(21(26)28-3)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+,24-/m1/s1 |
| InChI Key | OHPSOIUFKKLGIW-AWVORQCJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H29NO5 |
| Molecular Weight | 399.50 g/mol |
| Exact Mass | 399.20457303 g/mol |
| Topological Polar Surface Area (TPSA) | 70.70 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of methyl (1S,2S,3R,5R,6S,8R,10S)-2,6-dimethyl-8-oxido-21-oxo-14-oxa-8-azoniahexacyclo[11.6.1.11,5.02,10.03,8.017,20]henicosa-13(20),17-diene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/06e69f20-86c1-11ee-a7cb-75bc2824c2d2.jpg "2D Structure of methyl (1S,2S,3R,5R,6S,8R,10S)-2,6-dimethyl-8-oxido-21-oxo-14-oxa-8-azoniahexacyclo[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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.82% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.08% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.09% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.94% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.85% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.79% | 92.94% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.28% | 94.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.76% | 91.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.40% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.86% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.86% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.40% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.10% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.46% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.25% | 93.03% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.11% | 98.59% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 81.31% | 88.84% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.89% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.63% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.54% | 95.56% |
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 subverticillatum |
| PubChem | 91885099 |
| LOTUS | LTS0105630 |
| wikiData | Q105192201 |