(2S,3R,5R)-2-[(R)-bromo-[(2S,3S,5R,6S)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1S)-1-bromoprop-2-ynyl]oxolan-3-ol
| Internal ID | 8e9c6afe-f885-44de-b88e-5a12c9cae699 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds |
| IUPAC Name | (2S,3R,5R)-2-[(R)-bromo-[(2S,3S,5R,6S)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1S)-1-bromoprop-2-ynyl]oxolan-3-ol |
| SMILES (Canonical) | CCC1C(CC(C(O1)C(C2C(CC(O2)C(C#C)Br)O)Br)Br)Br |
| SMILES (Isomeric) | CC[C@H]1[C@@H](C[C@@H]([C@H](O1)[C@@H]([C@@H]2[C@@H](C[C@@H](O2)[C@H](C#C)Br)O)Br)Br)Br |
| InChI | InChI=1S/C15H20Br4O3/c1-3-7(16)12-6-10(20)15(22-12)13(19)14-9(18)5-8(17)11(4-2)21-14/h1,7-15,20H,4-6H2,2H3/t7-,8+,9-,10+,11-,12+,13-,14-,15-/m0/s1 |
| InChI Key | VKCGWMHGGUSMKL-CYMKESKFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20Br4O3 |
| Molecular Weight | 567.90 g/mol |
| Exact Mass | 567.81050 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of (2S,3R,5R)-2-[(R)-bromo-[(2S,3S,5R,6S)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1S)-1-bromoprop-2-ynyl]oxolan-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3e185900-82be-11ee-8dd7-41d58c781eae.jpg "2D Structure of (2S,3R,5R)-2-[(R)-bromo-[(2S,3S,5R,6S)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1S)-1-bromoprop-2-ynyl]oxolan-3-ol")
| 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 | 97.55% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.30% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.22% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.33% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.62% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.16% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.72% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.96% | 97.21% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.56% | 98.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.58% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.52% | 95.58% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.39% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162969525 |
| LOTUS | LTS0197213 |
| wikiData | Q105287661 |