[(1R,2R,3R,4S,5S,6S,8R,9R,10R,16S,17R,18S)-11-ethyl-4,8,9-trihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(3R)-4-amino-3-methyl-4-oxobutanoyl]amino]benzoate
| Internal ID | c24f2cf0-7ae5-49f1-b1c5-919e6512b57f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(1R,2R,3R,4S,5S,6S,8R,9R,10R,16S,17R,18S)-11-ethyl-4,8,9-trihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(3R)-4-amino-3-methyl-4-oxobutanoyl]amino]benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H51N3O10/c1-6-39-16-33(17-49-31(43)19-9-7-8-10-22(19)38-25(40)13-18(2)30(37)42)12-11-24(47-4)35-21-14-20-23(46-3)15-34(44,26(21)27(20)41)36(45,32(35)39)29(48-5)28(33)35/h7-10,18,20-21,23-24,26-29,32,41,44-45H,6,11-17H2,1-5H3,(H2,37,42)(H,38,40)/t18-,20-,21-,23+,24+,26-,27+,28-,29+,32-,33?,34-,35-,36+/m1/s1 |
| InChI Key | XRSXVXWWMSONJI-MTGXQMNBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H51N3O10 |
| Molecular Weight | 685.80 g/mol |
| Exact Mass | 685.35744483 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3R,4S,5S,6S,8R,9R,10R,16S,17R,18S)-11-ethyl-4,8,9-trihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(3R)-4-amino-3-methyl-4-oxobutanoyl]amino]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/f8834310-8692-11ee-a5e3-b95b533e6aa3.jpg "2D Structure of [(1R,2R,3R,4S,5S,6S,8R,9R,10R,16S,17R,18S)-11-ethyl-4,8,9-trihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(3R)-4-amino-3-methyl-4-oxobutanoyl]amino]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 | 99.75% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.60% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.41% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.87% | 97.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.15% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.55% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.61% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.37% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.59% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.39% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.87% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.72% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.35% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.36% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.31% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.47% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.40% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.66% | 97.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.80% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.60% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.55% | 91.07% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.86% | 96.61% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.84% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.63% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.25% | 96.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.97% | 96.67% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.57% | 92.67% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.79% | 94.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.71% | 95.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.53% | 97.50% |
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 trifoliolatum |
| PubChem | 163195668 |
| LOTUS | LTS0116778 |
| wikiData | Q105340727 |