[(2R)-2-[(1aR,1bS,3S,3aS,5R,7bS,9aS)-3-hydroxy-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate
| Internal ID | d1f949d2-4204-4579-86ff-81d4bddef3f0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(2R)-2-[(1aR,1bS,3S,3aS,5R,7bS,9aS)-3-hydroxy-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H33BrO3/c1-13(24)26-12-19(23)20(2)7-6-16-15(11-20)17(25)9-18-21(16,3)8-5-14-10-22(14,18)4/h6,14-15,17-19,25H,5,7-12H2,1-4H3/t14-,15-,17-,18+,19-,20+,21+,22+/m0/s1 |
| InChI Key | TVPGLKMZPNMCDZ-FZEVXNFYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H33BrO3 |
| Molecular Weight | 425.40 g/mol |
| Exact Mass | 424.16131 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of [(2R)-2-[(1aR,1bS,3S,3aS,5R,7bS,9aS)-3-hydroxy-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/38b4f490-8637-11ee-aa62-3fc0527cc533.jpg "2D Structure of [(2R)-2-[(1aR,1bS,3S,3aS,5R,7bS,9aS)-3-hydroxy-1a,5,7b-trimethyl-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 | 99.31% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.22% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.17% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.67% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.26% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.03% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.34% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.45% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.83% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.33% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.85% | 94.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.74% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.49% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.22% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.80% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.47% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.33% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.54% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.89% | 97.79% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.21% | 95.50% |
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.
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| There are no matching plants. |
| PubChem | 163042296 |
| LOTUS | LTS0056676 |
| wikiData | Q105243071 |