(1S,2S,4S,6S,9R,10S,11S,13S,14R,15S,16R,17R,18S)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,11-diol
| Internal ID | 191ae254-debe-4758-8e30-128832a38a7c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids |
| IUPAC Name | (1S,2S,4S,6S,9R,10S,11S,13S,14R,15S,16R,17R,18S)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,11-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H33NO5/c1-4-23-9-21-14-6-12-19(23)22(14,15(24)7-16(21)28-21)11-5-10-13(26-2)8-20(12,25)17(11)18(10)27-3/h10-19,24-25H,4-9H2,1-3H3/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19-,20+,21-,22-/m1/s1 |
| InChI Key | BSBCHFAQVMPCHU-BBVNYELESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H33NO5 |
| Molecular Weight | 391.50 g/mol |
| Exact Mass | 391.23587315 g/mol |
| Topological Polar Surface Area (TPSA) | 74.70 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,6S,9R,10S,11S,13S,14R,15S,16R,17R,18S)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,11-diol](https://plantaedb.com/storage/docs/compounds/2023/11/5d5010c0-85c4-11ee-8656-33352e8dfaa3.jpg "2D Structure of (1S,2S,4S,6S,9R,10S,11S,13S,14R,15S,16R,17R,18S)-8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,11-diol")
| 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 | 98.12% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.52% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.15% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.49% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 90.26% | 97.28% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 89.76% | 87.16% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.83% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.11% | 91.11% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 84.87% | 92.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.86% | 95.89% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.60% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.34% | 90.24% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.77% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.45% | 95.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.40% | 82.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.38% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.98% | 98.95% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.96% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.75% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.62% | 89.63% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.13% | 95.58% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.15% | 97.14% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 80.06% | 91.96% |
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 monticola |
| PubChem | 101600647 |
| LOTUS | LTS0042080 |
| wikiData | Q104394491 |