[(1aR,1bS,3R,3aR,5R,7bR,9R,9aR)-5-[(1R)-1-bromo-2-hydroxyethyl]-3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate
| Internal ID | 63e365c7-d060-4396-9c1a-834ad6a0680e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1aR,1bS,3R,3aR,5R,7bR,9R,9aR)-5-[(1R)-1-bromo-2-hydroxyethyl]-3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2(C(CC(C3C2=CCC(C3)(C)C(CO)Br)O)C4(C1C4)CO)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]1C4)CO)C |
| InChI | InChI=1S/C22H33BrO5/c1-12(26)28-17-9-21(3)14-4-5-20(2,19(23)10-24)7-13(14)16(27)6-18(21)22(11-25)8-15(17)22/h4,13,15-19,24-25,27H,5-11H2,1-3H3/t13-,15+,16-,17-,18+,19+,20-,21+,22+/m1/s1 |
| InChI Key | NQFSWQKJYOCNSD-XLHHYWFZSA-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 | 2.10 |
| There are no found synonyms. |
![2D Structure of [(1aR,1bS,3R,3aR,5R,7bR,9R,9aR)-5-[(1R)-1-bromo-2-hydroxyethyl]-3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c8c7a500-8330-11ee-8873-9f35b0d687db.jpg "2D Structure of [(1aR,1bS,3R,3aR,5R,7bR,9R,9aR)-5-[(1R)-1-bromo-2-hydroxyethyl]-3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] 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 | 99.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.87% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.30% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.27% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.75% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.58% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.31% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.13% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.52% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.87% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.71% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.07% | 94.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.13% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.73% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.53% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.55% | 96.77% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.96% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.43% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.22% | 97.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.66% | 100.00% |
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 | 162979962 |
| LOTUS | LTS0132621 |
| wikiData | Q105183775 |