[(1R,2S,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18S)-6-acetyloxy-11-ethyl-8,9-dihydroxy-4,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
| Internal ID | 49169d94-d3a8-48b0-abb7-cefdca61002e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(1R,2S,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18S)-6-acetyloxy-11-ethyl-8,9-dihydroxy-4,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H50N2O11/c1-7-39-17-35(18-50-33(44)21-10-8-9-11-24(21)40-27(42)14-19(2)32(40)43)13-12-26(47-4)37-23-15-22-25(51-20(3)41)16-36(45,28(23)29(22)48-5)38(46,34(37)39)31(49-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,45-46H,7,12-18H2,1-6H3/t19-,22+,23-,25-,26-,28+,29-,30+,31-,34+,35-,36+,37+,38-/m0/s1 |
| InChI Key | JBEXWLNBXSCEPW-ORMPUAHWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H50N2O11 |
| Molecular Weight | 710.80 g/mol |
| Exact Mass | 710.34146042 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18S)-6-acetyloxy-11-ethyl-8,9-dihydroxy-4,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/ae134c00-8493-11ee-ae86-5993a56aa6b4.jpg "2D Structure of [(1R,2S,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18S)-6-acetyloxy-11-ethyl-8,9-dihydroxy-4,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate")
| 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 | 99.45% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.16% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.40% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.16% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.61% | 86.33% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 93.80% | 88.42% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.78% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.53% | 85.14% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 92.17% | 92.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.04% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.64% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.47% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.36% | 97.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.27% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.94% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.67% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.20% | 94.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.40% | 93.03% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.21% | 97.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.37% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.32% | 91.07% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.63% | 93.00% |
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 glaucum |
| Delphinium scabriflorum |
| PubChem | 162875501 |
| LOTUS | LTS0077960 |
| wikiData | Q105124287 |