[(1R,3R,7S,11S,12R,14S,15R,19S)-11-hydroxy-7-methyl-17-methylidene-5-azahexacyclo[9.6.2.03,15.04,12.07,12.015,19]nonadec-4-en-14-yl] (2R)-2-methylbutanoate
| Internal ID | 615801af-6cae-494b-9c6e-92ecdfbcc300 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | [(1R,3R,7S,11S,12R,14S,15R,19S)-11-hydroxy-7-methyl-17-methylidene-5-azahexacyclo[9.6.2.03,15.04,12.07,12.015,19]nonadec-4-en-14-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1CC23C4=NCC2(CCCC3(C5C16C4CC(C5)C(=C)C6)O)C |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@H]1C[C@]23C4=NC[C@]2(CCC[C@@]3([C@@H]5[C@@]16[C@H]4C[C@H](C5)C(=C)C6)O)C |
| InChI | InChI=1S/C25H35NO3/c1-5-14(2)21(27)29-19-12-24-20-17-9-16-10-18(23(17,19)11-15(16)3)25(24,28)8-6-7-22(24,4)13-26-20/h14,16-19,28H,3,5-13H2,1-2,4H3/t14-,16-,17+,18+,19+,22-,23-,24+,25+/m1/s1 |
| InChI Key | HEZKEWFQOFUDBS-GRGXXFTFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H35NO3 |
| Molecular Weight | 397.50 g/mol |
| Exact Mass | 397.26169398 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of [(1R,3R,7S,11S,12R,14S,15R,19S)-11-hydroxy-7-methyl-17-methylidene-5-azahexacyclo[9.6.2.03,15.04,12.07,12.015,19]nonadec-4-en-14-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/f2fd9960-8551-11ee-8430-41d9826e45ce.jpg "2D Structure of [(1R,3R,7S,11S,12R,14S,15R,19S)-11-hydroxy-7-methyl-17-methylidene-5-azahexacyclo[9.6.2.03,15.04,12.07,12.015,19]nonadec-4-en-14-yl] (2R)-2-methylbutanoate")
| 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 | 98.88% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.28% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.94% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.85% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.56% | 95.93% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 89.19% | 82.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.21% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.69% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.05% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.47% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.98% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.62% | 94.75% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 83.22% | 89.92% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.71% | 97.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.14% | 91.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.00% | 92.62% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.28% | 92.68% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.43% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.03% | 92.50% |
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.
| Aconitum sczukinii |
| PubChem | 162914150 |
| LOTUS | LTS0233536 |
| wikiData | Q105027175 |