(1S,2R,3R,4S,5S,6S,8R,9R,10S,13R,16S,17R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16-triol
| Internal ID | fa14a18d-67db-4c7a-ae28-8c7d85fe250c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (1S,2R,3R,4S,5S,6S,8R,9R,10S,13R,16S,17R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16-triol |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4C5C6O)OC)OC)O)O)C |
| SMILES (Isomeric) | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)OC)O)O)C |
| InChI | InChI=1S/C23H37NO5/c1-5-24-11-20(2)7-6-16(25)23-13-8-12-14(28-3)9-22(29-4,17(13)18(12)26)21(27,19(23)24)10-15(20)23/h12-19,25-27H,5-11H2,1-4H3/t12-,13-,14+,15-,16+,17-,18+,19-,20+,21-,22-,23-/m1/s1 |
| InChI Key | MRAUUHCURXZDPX-KJJIZPFLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H37NO5 |
| Molecular Weight | 407.50 g/mol |
| Exact Mass | 407.26717328 g/mol |
| Topological Polar Surface Area (TPSA) | 82.40 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of (1S,2R,3R,4S,5S,6S,8R,9R,10S,13R,16S,17R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16-triol](https://plantaedb.com/storage/docs/compounds/2023/11/c17f0aa0-859a-11ee-87c4-730fb641b24b.jpg "2D Structure of (1S,2R,3R,4S,5S,6S,8R,9R,10S,13R,16S,17R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.17% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.11% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.41% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.12% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.73% | 95.58% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.28% | 95.93% |
| CHEMBL204 | P00734 | Thrombin | 91.72% | 96.01% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.41% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.77% | 85.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.26% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.64% | 100.00% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 89.20% | 95.52% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.03% | 96.61% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.80% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.07% | 95.89% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.88% | 95.36% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.56% | 96.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.76% | 91.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.74% | 96.38% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.14% | 97.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.40% | 82.38% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.36% | 95.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.60% | 92.94% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.17% | 97.21% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.64% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.45% | 90.17% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 80.33% | 96.06% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.08% | 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 brunonianum |
| Delphinium elatum |
| PubChem | 101917138 |
| LOTUS | LTS0080933 |
| wikiData | Q105170442 |