[(1R,5S,7R,8R,10S,11S,14S,15R)-5-[(1R)-1-bromo-2-hydroxyethyl]-8,11-dihydroxy-1,5-dimethyl-15-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl] acetate
| Internal ID | d0a8ce54-07ed-49fe-90f9-29f01fa67417 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | [(1R,5S,7R,8R,10S,11S,14S,15R)-5-[(1R)-1-bromo-2-hydroxyethyl]-8,11-dihydroxy-1,5-dimethyl-15-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2(C(CC(C3C2=CCC(C3)(C)C(CO)Br)O)C4(C1CC4)O)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@]2([C@H](C[C@H]([C@H]3C2=CC[C@](C3)(C)[C@H](CO)Br)O)[C@@]4([C@H]1CC4)O)C |
| InChI | InChI=1S/C22H33BrO5/c1-12(25)28-17-10-21(3)14-4-6-20(2,19(23)11-24)9-13(14)16(26)8-18(21)22(27)7-5-15(17)22/h4,13,15-19,24,26-27H,5-11H2,1-3H3/t13-,15+,16-,17-,18+,19+,20+,21+,22-/m1/s1 |
| InChI Key | GQGQFMYAQIAQJH-RFNSKGQRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H33BrO5 |
| Molecular Weight | 457.40 g/mol |
| Exact Mass | 456.15114 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of [(1R,5S,7R,8R,10S,11S,14S,15R)-5-[(1R)-1-bromo-2-hydroxyethyl]-8,11-dihydroxy-1,5-dimethyl-15-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/09b402f0-8525-11ee-b8ba-799d93cb0687.jpg "2D Structure of [(1R,5S,7R,8R,10S,11S,14S,15R)-5-[(1R)-1-bromo-2-hydroxyethyl]-8,11-dihydroxy-1,5-dimethyl-15-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl] acetate")
| 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 | 99.28% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.83% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.32% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.51% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.70% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.37% | 90.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.57% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.58% | 94.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.55% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.54% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.47% | 98.95% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.40% | 94.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.61% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.29% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.93% | 96.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.56% | 91.24% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.45% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.31% | 95.89% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 83.17% | 94.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.73% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.37% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.33% | 91.07% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.06% | 95.38% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.56% | 97.28% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.55% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.09% | 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.
| There are no matching plants. |
| PubChem | 15385757 |
| LOTUS | LTS0020423 |
| wikiData | Q105015362 |