(3R)-4-[2-[[(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]methoxycarbonyl]anilino]-3-methyl-4-oxobutanoic acid
| Internal ID | fe5895ba-b637-4b85-81d3-1b9004ec68b5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (3R)-4-[2-[[(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]methoxycarbonyl]anilino]-3-methyl-4-oxobutanoic acid |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C(C)CC(=O)O |
| SMILES (Isomeric) | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)[C@H](C)CC(=O)O |
| InChI | InChI=1S/C37H52N2O11/c1-7-39-17-34(18-50-32(43)20-10-8-9-11-23(20)38-31(42)19(2)14-26(40)41)13-12-25(47-4)36-22-15-21-24(46-3)16-35(44,27(22)28(21)48-5)37(45,33(36)39)30(49-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,44-45H,7,12-18H2,1-6H3,(H,38,42)(H,40,41)/t19-,21-,22-,24+,25+,27-,28+,29-,30+,33+,34+,35-,36+,37-/m1/s1 |
| InChI Key | FCRRDBSGFPBRDY-CRNWGPEESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H52N2O11 |
| Molecular Weight | 700.80 g/mol |
| Exact Mass | 700.35711048 g/mol |
| Topological Polar Surface Area (TPSA) | 173.00 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of (3R)-4-[2-[[(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]methoxycarbonyl]anilino]-3-methyl-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/92827610-85f6-11ee-b577-d7fe5a4bc351.jpg "2D Structure of (3R)-4-[2-[[(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]methoxycarbonyl]anilino]-3-methyl-4-oxobutanoic acid")
| 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 | 99.61% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.93% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.60% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.55% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.77% | 96.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.91% | 97.14% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 91.40% | 92.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.71% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.69% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.85% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.63% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.20% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.81% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.74% | 94.08% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.39% | 82.69% |
| CHEMBL3776 | Q14790 | Caspase-8 | 85.96% | 97.06% |
| CHEMBL5028 | O14672 | ADAM10 | 85.56% | 97.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.09% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.09% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.98% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.28% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.09% | 89.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.76% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.34% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.98% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.28% | 95.89% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.74% | 96.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.67% | 91.07% |
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 shawurense |
| Delphinium umbrosum |
| PubChem | 162911424 |
| LOTUS | LTS0184917 |
| wikiData | Q104993298 |