[(2R)-2-[(1aR,1bS,3R,3aR,5R,7bR,9R,9aR)-9-acetyloxy-3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate
| Internal ID | 06e86c24-0b7b-4ff9-ad40-1a5345b69d14 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(2R)-2-[(1aR,1bS,3R,3aR,5R,7bR,9R,9aR)-9-acetyloxy-3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate |
| SMILES (Canonical) | CC(=O)OCC(C1(CC=C2C(C1)C(CC3C2(CC(C4C3(C4)CO)OC(=O)C)C)O)C)Br |
| SMILES (Isomeric) | CC(=O)OC[C@@H]([C@@]1(CC=C2[C@@H](C1)[C@@H](C[C@H]3[C@]2(C[C@H]([C@H]4[C@]3(C4)CO)OC(=O)C)C)O)C)Br |
| InChI | InChI=1S/C24H35BrO6/c1-13(27)30-11-21(25)22(3)6-5-16-15(8-22)18(29)7-20-23(16,4)10-19(31-14(2)28)17-9-24(17,20)12-26/h5,15,17-21,26,29H,6-12H2,1-4H3/t15-,17+,18-,19-,20+,21+,22-,23+,24+/m1/s1 |
| InChI Key | UQVYEAXUIYZUCO-SVOUWJHUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H35BrO6 |
| Molecular Weight | 499.40 g/mol |
| Exact Mass | 498.16170 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [(2R)-2-[(1aR,1bS,3R,3aR,5R,7bR,9R,9aR)-9-acetyloxy-3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/347dcbc0-85f4-11ee-a05b-71e4ab2f8c6e.jpg "2D Structure of [(2R)-2-[(1aR,1bS,3R,3aR,5R,7bR,9R,9aR)-9-acetyloxy-3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] 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 | 99.32% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.77% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.34% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.05% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.11% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.10% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.16% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.08% | 94.08% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.87% | 95.93% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.02% | 94.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.57% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.15% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.94% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.24% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.73% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.39% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.95% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.88% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.66% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.76% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162914717 |
| LOTUS | LTS0052517 |
| wikiData | Q105277546 |