(1R,2S,3S,4R,5S,6S,8S,12R,13R,16S,19R,20S,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-ol
| Internal ID | fbf3186b-3766-44a5-acd2-5d2b0e8332ff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (1R,2S,3S,4R,5S,6S,8S,12R,13R,16S,19R,20S,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-ol |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)O)OC)C |
| 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]7OC)OC)OCO5)O)OC)C |
| InChI | InChI=1S/C25H39NO6/c1-6-26-11-22(2)8-7-16(29-4)24-14-9-13-15(28-3)10-23(17(14)18(13)30-5)25(21(24)26,32-12-31-23)20(27)19(22)24/h13-21,27H,6-12H2,1-5H3/t13-,14-,15-,16+,17-,18+,19-,20-,21+,22+,23-,24+,25-/m0/s1 |
| InChI Key | QZRLLIOCIZLBGL-VZNRCGMCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H39NO6 |
| Molecular Weight | 449.60 g/mol |
| Exact Mass | 449.27773796 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3S,4R,5S,6S,8S,12R,13R,16S,19R,20S,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-ol](https://plantaedb.com/storage/docs/compounds/2023/11/f4dbd530-875e-11ee-bb01-cf80c33c5a26.jpg "2D Structure of (1R,2S,3S,4R,5S,6S,8S,12R,13R,16S,19R,20S,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-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 | 98.83% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.23% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.41% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.69% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.55% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.47% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.86% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.38% | 85.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.34% | 97.28% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.01% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.56% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.50% | 95.58% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.17% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.11% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.00% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.75% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.58% | 97.79% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 82.33% | 88.42% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 82.27% | 91.96% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.65% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.41% | 96.43% |
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 |
| Delphinium elatum |
| PubChem | 160563992 |
| LOTUS | LTS0130327 |
| wikiData | Q105232330 |