(1R,2S,3S,4R,5R,6S,8R,12R,13S,16S,19S,20R)-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-14-en-3-ol
| Internal ID | 3a525162-7ce6-4597-afbd-894f6aa4bfe7 |
| Taxonomy | Organoheterocyclic compounds > Azepines |
| IUPAC Name | (1R,2S,3S,4R,5R,6S,8R,12R,13S,16S,19S,20R)-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-14-en-3-ol |
| SMILES (Canonical) | COCC12CCC(C34C1CC5(C3N=C2)C6(CC(C7CC4C6(C7OC)O)OC)OCO5)OC |
| SMILES (Isomeric) | COC[C@@]12CC[C@@H]([C@@]34[C@@H]1C[C@@]5([C@H]3N=C2)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@]6([C@@H]7OC)O)OC)OCO5)OC |
| InChI | InChI=1S/C24H35NO7/c1-27-11-20-6-5-17(29-3)23-15-7-13-14(28-2)8-22(24(15,26)18(13)30-4)21(9-16(20)23,31-12-32-22)19(23)25-10-20/h10,13-19,26H,5-9,11-12H2,1-4H3/t13-,14+,15+,16-,17+,18-,19-,20+,21-,22+,23-,24+/m1/s1 |
| InChI Key | CADWDUBJVBYWFP-BURAIUFFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H35NO7 |
| Molecular Weight | 449.50 g/mol |
| Exact Mass | 449.24135246 g/mol |
| Topological Polar Surface Area (TPSA) | 88.00 Ų |
| XlogP | -1.10 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3S,4R,5R,6S,8R,12R,13S,16S,19S,20R)-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-14-en-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/a8f2a9c0-83ea-11ee-9c40-bfe535fe690b.jpg "2D Structure of (1R,2S,3S,4R,5R,6S,8R,12R,13S,16S,19S,20R)-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-14-en-3-ol")
| 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 | 97.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.05% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.16% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.77% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.60% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.73% | 92.62% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.30% | 95.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.92% | 85.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.80% | 97.28% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.81% | 95.93% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.49% | 95.38% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.16% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.85% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.64% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.01% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.62% | 100.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.13% | 98.99% |
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.
| Delphinium caeruleum |
| PubChem | 163103627 |
| LOTUS | LTS0206310 |
| wikiData | Q104951010 |