(1R,2S,3S,5R,7S,10R,11S,12S,13S,14R,16S,17S,18S,19R)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol
| Internal ID | 6f30a9fa-7707-4745-9b27-cedb47fcbeae |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (1R,2S,3S,5R,7S,10R,11S,12S,13S,14R,16S,17S,18S,19R)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H37NO7/c1-5-25-19-23-12-8-11-13(30-3)9-22(27,15(12)16(11)26)24(19,28)18(31-4)17(23)21(10-29-2)7-6-14(23)32-20(21)25/h11-20,26-28H,5-10H2,1-4H3/t11-,12-,13+,14+,15-,16+,17-,18+,19+,20-,21+,22-,23+,24-/m1/s1 |
| InChI Key | NUULWSXOCUBEST-IEDUYXJUSA-N |
| Popularity | 2 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 | -0.60 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3S,5R,7S,10R,11S,12S,13S,14R,16S,17S,18S,19R)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol](https://plantaedb.com/storage/docs/compounds/2023/11/00bd70d0-8525-11ee-a711-6d76cb9c6419.jpg "2D Structure of (1R,2S,3S,5R,7S,10R,11S,12S,13S,14R,16S,17S,18S,19R)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-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 | 99.09% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 97.47% | 96.01% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.36% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.25% | 85.14% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 94.61% | 92.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.49% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.88% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.49% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.89% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.30% | 97.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.47% | 91.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.10% | 92.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.09% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.83% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.41% | 96.43% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.23% | 99.18% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 85.20% | 92.78% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.51% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.81% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.66% | 96.61% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.09% | 95.36% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.07% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.05% | 86.33% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 82.83% | 91.96% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.62% | 98.99% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.27% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.21% | 89.05% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.06% | 95.38% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.68% | 82.38% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.57% | 97.28% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.12% | 92.62% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.99% | 98.46% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.08% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162851119 |
| LOTUS | LTS0069996 |
| wikiData | Q105186026 |