(1R,2R,4R)-4-bromo-2-[2-[(2S,3R,6S)-3-bromo-6-[(1S)-2-chloro-1-hydroxyethyl]-2,6-dimethyloxan-2-yl]ethyl]-3,3-dimethylcyclohexan-1-ol
| Internal ID | ffb90754-cbce-4878-a204-893ba38b7934 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols |
| IUPAC Name | (1R,2R,4R)-4-bromo-2-[2-[(2S,3R,6S)-3-bromo-6-[(1S)-2-chloro-1-hydroxyethyl]-2,6-dimethyloxan-2-yl]ethyl]-3,3-dimethylcyclohexan-1-ol |
| SMILES (Canonical) | CC1(C(CCC(C1CCC2(C(CCC(O2)(C)C(CCl)O)Br)C)O)Br)C |
| SMILES (Isomeric) | C[C@]1(CC[C@H]([C@](O1)(C)CC[C@H]2[C@@H](CC[C@H](C2(C)C)Br)O)Br)[C@@H](CCl)O |
| InChI | InChI=1S/C19H33Br2ClO3/c1-17(2)12(13(23)5-6-14(17)20)7-9-18(3)15(21)8-10-19(4,25-18)16(24)11-22/h12-16,23-24H,5-11H2,1-4H3/t12-,13+,14+,15+,16+,18-,19-/m0/s1 |
| InChI Key | CXSYXYOPYBYQCA-AHWGMODPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H33Br2ClO3 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.04645 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4R)-4-bromo-2-[2-[(2S,3R,6S)-3-bromo-6-[(1S)-2-chloro-1-hydroxyethyl]-2,6-dimethyloxan-2-yl]ethyl]-3,3-dimethylcyclohexan-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/7ee978e0-873d-11ee-b21a-d7516a4a0f98.jpg "2D Structure of (1R,2R,4R)-4-bromo-2-[2-[(2S,3R,6S)-3-bromo-6-[(1S)-2-chloro-1-hydroxyethyl]-2,6-dimethyloxan-2-yl]ethyl]-3,3-dimethylcyclohexan-1-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 | 96.99% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.84% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.34% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.11% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.06% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.29% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.26% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.32% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.40% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.86% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.13% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.79% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.00% | 96.77% |
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 | 163068034 |
| LOTUS | LTS0185902 |
| wikiData | Q104972100 |