(2S,3R,5S,8S,13S,17R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol
| Internal ID | 3c851d50-89ef-476b-81e5-b1ed78ad4148 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (2S,3R,5S,8S,13S,17R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4(C5C6O)O)OC)O)OC)O)COC |
| SMILES (Isomeric) | CCN1C[C@@]2(CCC(C34[C@@H]2C(C(C31)[C@]5(CC([C@H]6C[C@@]4([C@@H]5C6O)O)OC)O)OC)O)COC |
| InChI | InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-14(26)24-19(21)17(32-4)15(20(24)25)22(28)9-13(31-3)12-8-23(24,29)18(22)16(12)27/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 | COLAMBKEZAEWGO-IYMSLOOZSA-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 (2S,3R,5S,8S,13S,17R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/6d5b6a40-8581-11ee-b992-83e906c74f2d.jpg "2D Structure of (2S,3R,5S,8S,13S,17R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol")
| 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 | 98.37% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.20% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.92% | 96.38% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.56% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.86% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.50% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.45% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.40% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.77% | 90.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.48% | 92.94% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.96% | 95.58% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.37% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.86% | 95.89% |
| CHEMBL204 | P00734 | Thrombin | 87.65% | 96.01% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 87.55% | 87.16% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.70% | 95.17% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 86.02% | 98.99% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.31% | 90.24% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.21% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.18% | 95.50% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.81% | 94.78% |
| CHEMBL5319 | Q08345 | Epithelial discoidin domain-containing receptor 1 | 83.50% | 90.30% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.40% | 97.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.30% | 95.38% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.01% | 99.18% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.89% | 97.28% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.87% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.81% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.97% | 100.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.74% | 82.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.23% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.06% | 91.11% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.47% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.47% | 96.00% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.39% | 97.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.09% | 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.
| Aconitum fukutomei |
| Aconitum kusnezoffii |
| PubChem | 138114026 |
| LOTUS | LTS0153427 |
| wikiData | Q104967129 |