3-Bromo-2-hydroxy-6-[2-(2-methoxy-2-oxoethyl)-2-methyl-5-propan-2-ylcyclopentyl]-4-methylbenzoic acid
| Internal ID | 170d5c9d-f32c-4ef9-8b26-12b96bef15fc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | 3-bromo-2-hydroxy-6-[2-(2-methoxy-2-oxoethyl)-2-methyl-5-propan-2-ylcyclopentyl]-4-methylbenzoic acid |
| SMILES (Canonical) | CC1=CC(=C(C(=C1Br)O)C(=O)O)C2C(CCC2(C)CC(=O)OC)C(C)C |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1Br)O)C(=O)O)C2C(CCC2(C)CC(=O)OC)C(C)C |
| InChI | InChI=1S/C20H27BrO5/c1-10(2)12-6-7-20(4,9-14(22)26-5)16(12)13-8-11(3)17(21)18(23)15(13)19(24)25/h8,10,12,16,23H,6-7,9H2,1-5H3,(H,24,25) |
| InChI Key | PFHVKHJUCDAVBU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H27BrO5 |
| Molecular Weight | 427.30 g/mol |
| Exact Mass | 426.10419 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of 3-Bromo-2-hydroxy-6-[2-(2-methoxy-2-oxoethyl)-2-methyl-5-propan-2-ylcyclopentyl]-4-methylbenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a9b0cc30-8561-11ee-9034-a1be474d4c70.jpg "2D Structure of 3-Bromo-2-hydroxy-6-[2-(2-methoxy-2-oxoethyl)-2-methyl-5-propan-2-ylcyclopentyl]-4-methylbenzoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.92% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.09% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.53% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.30% | 96.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.02% | 93.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.12% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.73% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.59% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.80% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.95% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 83.64% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.95% | 92.62% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.66% | 90.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.30% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.74% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.24% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.99% | 95.56% |
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 | 162860999 |
| LOTUS | LTS0077390 |
| wikiData | Q104194579 |