Unii-IN41I78D7R
| Internal ID | 78fe7ab9-cdab-4b5c-9304-219130a4f031 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(1S,2R,3R,4R,5S,6S,8R,9R,10S,13S,16S,17R,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| SMILES (Canonical) | CC(=O)OC12CC(C3(CC(C1C3OC(=O)C4=CC=CC=C4)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC)O)OC |
| SMILES (Isomeric) | CC(=O)O[C@]12C[C@@H]([C@]3(C[C@H]([C@@H]1[C@H]3OC(=O)C4=CC=CC=C4)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2[C@@H]6N(C7)C)OC)COC)OC)O)OC |
| InChI | InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/t20-,21+,22+,23-,24+,25+,26-,27+,28-,30+,31+,32-,33+/m1/s1 |
| InChI Key | REVYTWNGZDPRKE-KESPAZQLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H45NO9 |
| Molecular Weight | 599.70 g/mol |
| Exact Mass | 599.30943201 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.90 |
| IN41I78D7R |
| UNII-IN41I78D7R |
| EINECS 209-214-0 |
| NSC 56463 |
| 561-07-9 |
| C33H45NO9 |
| C33-H45-N-O9 |
| NSC-56463 |
| DELPHININUM |
| DELPHININE [MI] |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 | 99.22% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.86% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.75% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.30% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.53% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.77% | 97.25% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.50% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.96% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.59% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 87.48% | 97.50% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 85.26% | 96.47% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.45% | 81.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.38% | 96.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.28% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.71% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.83% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.63% | 91.07% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.83% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.72% | 95.56% |
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 carmichaelii |
| Aconitum japonicum |