(1R,2S,3S,4S,5R,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-3-ol
| Internal ID | bfe04517-30ed-455a-ad91-e9bbb2895de8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (1R,2S,3S,4S,5R,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H41NO7/c1-6-27-12-22(13-29-2)8-7-19(31-4)25-17-9-15-16(30-3)10-24(26(17,28)20(15)32-5)23(21(25)27,11-18(22)25)33-14-34-24/h15-21,28H,6-14H2,1-5H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24+,25-,26+/m1/s1 |
| InChI Key | CFADQBFJNMPLSX-DMHKDRBUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H41NO7 |
| Molecular Weight | 479.60 g/mol |
| Exact Mass | 479.28830265 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3S,4S,5R,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/180874f0-85df-11ee-9c49-45d8c0bf33e7.jpg "2D Structure of (1R,2S,3S,4S,5R,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.43% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.38% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.15% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.91% | 97.79% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.43% | 95.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.29% | 85.14% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 90.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.11% | 91.11% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.99% | 97.28% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.93% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.63% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.62% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.97% | 97.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.89% | 96.38% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.49% | 95.58% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.50% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.84% | 95.89% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.12% | 95.36% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.83% | 82.38% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 81.52% | 91.96% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 81.47% | 88.42% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.82% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.56% | 90.17% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.45% | 98.99% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.29% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.27% | 100.00% |
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 taliense |
| PubChem | 101986489 |
| LOTUS | LTS0127266 |
| wikiData | Q104956252 |