(1S,2S,4S,6S,10R,11R,13S,14R)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11-triol
| Internal ID | dbff9da2-c626-4951-b126-ea9d38ab9903 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids |
| IUPAC Name | (1S,2S,4S,6S,10R,11R,13S,14R)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11-triol |
| SMILES (Canonical) | CCN1CC23C(O2)CC(C45C3CC(C41)(C6(CC(C7CC5C6C7OC)OC)O)O)O |
| SMILES (Isomeric) | CCN1C[C@@]23[C@@H](O2)C[C@@H]([C@@]45C3C[C@@](C41)([C@]6(C[C@@H]([C@H]7CC5C6C7OC)OC)O)O)O |
| InChI | InChI=1S/C22H33NO6/c1-4-23-9-19-13-8-21(26)18(23)22(13,14(24)6-15(19)29-19)11-5-10-12(27-2)7-20(21,25)16(11)17(10)28-3/h10-18,24-26H,4-9H2,1-3H3/t10-,11?,12+,13?,14+,15+,16?,17?,18?,19-,20-,21-,22-/m1/s1 |
| InChI Key | QMPMWGJFHADPSW-GLHPDKHTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H33NO6 |
| Molecular Weight | 407.50 g/mol |
| Exact Mass | 407.23078777 g/mol |
| Topological Polar Surface Area (TPSA) | 94.90 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,6S,10R,11R,13S,14R)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11-triol](https://plantaedb.com/storage/docs/compounds/2023/11/fbed1250-8656-11ee-97ac-75561539efa8.jpg "2D Structure of (1S,2S,4S,6S,10R,11R,13S,14R)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.81% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.50% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.87% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.34% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.91% | 97.28% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.17% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.17% | 91.11% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.02% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.98% | 96.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.94% | 95.93% |
| CHEMBL204 | P00734 | Thrombin | 84.15% | 96.01% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.89% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.76% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.15% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.37% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.32% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.08% | 92.62% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.05% | 95.36% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.05% | 91.19% |
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 karakolicum |
| Aconitum monticola |
| PubChem | 145994505 |
| LOTUS | LTS0208223 |
| wikiData | Q104394492 |