[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2-methylpropanoylamino)benzoate
| Internal ID | 4f5af573-4435-4b3c-ac1d-436d1b843eb4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2-methylpropanoylamino)benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H52N2O9/c1-8-38-17-33(18-47-31(40)20-11-9-10-12-23(20)37-30(39)19(2)3)14-13-25(44-5)35-22-15-21-24(43-4)16-34(41,26(22)27(21)45-6)36(42,32(35)38)29(46-7)28(33)35/h9-12,19,21-22,24-29,32,41-42H,8,13-18H2,1-7H3,(H,37,39)/t21-,22-,24+,25+,26-,27+,28-,29+,32+,33+,34-,35+,36-/m1/s1 |
| InChI Key | BNJLERZAAWSXOD-KHRULNBKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H52N2O9 |
| Molecular Weight | 656.80 g/mol |
| Exact Mass | 656.36728124 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2-methylpropanoylamino)benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/df9de500-8546-11ee-8582-fb69c4700934.jpg "2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2-methylpropanoylamino)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 | 99.58% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.17% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.75% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.66% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.85% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.09% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.74% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.50% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.27% | 89.62% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.11% | 96.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.09% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.67% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.08% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.12% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.84% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.42% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.10% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.75% | 89.63% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.49% | 92.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.45% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.37% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.99% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.60% | 97.50% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.50% | 96.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.24% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.97% | 94.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.44% | 95.58% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.92% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.45% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.39% | 100.00% |
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.
| There are no matching plants. |
| PubChem | 102403276 |
| LOTUS | LTS0213629 |
| wikiData | Q104938832 |