(1S,2R,3R,4S,5S,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19,21-triol
| Internal ID | 7b7093c7-bd34-4ace-bc5e-895c3efa9f2a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (1S,2R,3R,4S,5S,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19,21-triol |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7O)OC)OCO5)O)O)COC |
| SMILES (Isomeric) | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7O)OC)OCO5)O)O)COC |
| InChI | InChI=1S/C24H37NO7/c1-4-25-9-21(10-29-2)6-5-15(26)23-13-7-12-14(30-3)8-22(16(13)17(12)27)24(20(23)25,32-11-31-22)19(28)18(21)23/h12-20,26-28H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,21+,22-,23+,24-/m1/s1 |
| InChI Key | XBAIGDVXAGHZPM-FCXNFKKQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H37NO7 |
| Molecular Weight | 451.60 g/mol |
| Exact Mass | 451.25700252 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of (1S,2R,3R,4S,5S,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19,21-triol](https://plantaedb.com/storage/docs/compounds/2023/11/27da8b90-8641-11ee-8c9e-3d934c4f0121.jpg "2D Structure of (1S,2R,3R,4S,5S,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19,21-triol")
| 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 | 98.17% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.06% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.36% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.37% | 97.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.19% | 95.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.00% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.63% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.75% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.28% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.61% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.82% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.62% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.12% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.95% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.73% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.82% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.89% | 95.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.78% | 95.58% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.06% | 96.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.14% | 97.79% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.11% | 95.38% |
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 anthriscifolium |
| Delphinium brunonianum |
| PubChem | 101036270 |
| LOTUS | LTS0191938 |
| wikiData | Q104400352 |