(1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-13-(hydroxymethyl)-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol
| Internal ID | 06e68076-e72a-40e0-b10d-6e5684f72deb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-13-(hydroxymethyl)-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H39NO7/c1-5-25-10-21(11-26)7-6-15(31-3)23-13-8-12-14(30-2)9-22(28,16(13)17(12)27)24(29,20(23)25)19(32-4)18(21)23/h12-20,26-29H,5-11H2,1-4H3/t12-,13-,14+,15-,16-,17+,18-,19+,20+,21+,22-,23+,24-/m1/s1 |
| InChI Key | NCFXPSTWPUGLEA-ZUTQEBTLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H39NO7 |
| Molecular Weight | 453.60 g/mol |
| Exact Mass | 453.27265258 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | -1.10 |
| There are no found synonyms. |
![2D Structure of (1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-13-(hydroxymethyl)-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol](https://plantaedb.com/storage/docs/compounds/2023/11/e05029e0-8655-11ee-bf3a-5964ccdd9e29.jpg "2D Structure of (1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-13-(hydroxymethyl)-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-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 | 99.14% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.24% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.50% | 95.93% |
| CHEMBL204 | P00734 | Thrombin | 93.40% | 96.01% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.31% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.48% | 97.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 92.07% | 91.03% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.01% | 96.61% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 88.96% | 95.36% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.91% | 95.58% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.23% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.50% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.06% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.89% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.58% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.25% | 97.79% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.97% | 89.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.66% | 92.62% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 83.54% | 92.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.42% | 96.77% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 83.20% | 91.96% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.80% | 97.14% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.76% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.21% | 95.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.07% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.54% | 96.43% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.34% | 100.00% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 81.04% | 95.52% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.78% | 95.83% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.31% | 95.89% |
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 dictyocarpum |
| PubChem | 162991040 |
| LOTUS | LTS0036540 |
| wikiData | Q105177173 |