(1S,2S,3S,4S,5R,6R,8S,12S,13S,16S,19R,20R,21R)-14-ethyl-6,21-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol
| Internal ID | 8e9b4878-f6e7-4bf7-b2a5-5ed213794ff7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (1S,2S,3S,4S,5R,6R,8S,12S,13S,16S,19R,20R,21R)-14-ethyl-6,21-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7O)OC)OCO5)OC)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)OC)O)COC |
| InChI | InChI=1S/C25H39NO7/c1-5-26-10-22(11-29-2)7-6-16(27)24-14-8-13-15(30-3)9-23(17(14)18(13)28)25(21(24)26,33-12-32-23)20(31-4)19(22)24/h13-21,27-28H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18-,19+,20+,21-,22-,23-,24-,25+/m0/s1 |
| InChI Key | MSIFWQXGXCPJTR-KCOJYJFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H39NO7 |
| Molecular Weight | 465.60 g/mol |
| Exact Mass | 465.27265258 g/mol |
| Topological Polar Surface Area (TPSA) | 89.80 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of (1S,2S,3S,4S,5R,6R,8S,12S,13S,16S,19R,20R,21R)-14-ethyl-6,21-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol](https://plantaedb.com/storage/docs/compounds/2023/11/0090e000-85c6-11ee-a8f9-01294f62539a.jpg "2D Structure of (1S,2S,3S,4S,5R,6R,8S,12S,13S,16S,19R,20R,21R)-14-ethyl-6,21-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.63% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.56% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.95% | 85.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.86% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.30% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.84% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.79% | 90.17% |
| CHEMBL204 | P00734 | Thrombin | 90.40% | 96.01% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.16% | 92.62% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.09% | 95.58% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.64% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.56% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.28% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.86% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.78% | 96.43% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 85.72% | 95.52% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.66% | 92.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.15% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.57% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.36% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.77% | 97.21% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.92% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.25% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.97% | 97.28% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.70% | 98.95% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.10% | 95.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.64% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.45% | 94.33% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.36% | 82.38% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.35% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.07% | 97.14% |
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 | 163100117 |
| LOTUS | LTS0144188 |
| wikiData | Q105171185 |