[(1R,2R)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] (2R)-2-methylbutanoate
| Internal ID | f4d49edb-ad2c-4c8d-9d11-3e0d963a6099 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | [(1R,2R)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@H]([C@@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O |
| InChI | InChI=1S/C20H26O7/c1-6-11(2)19(23)27-18(20(3,4)24)17(22)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h7-11,17-18,22,24H,6H2,1-5H3/t11-,17-,18-/m1/s1 |
| InChI Key | LEQFGQJFFOQFOZ-HWOJHCLVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O7 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of [(1R,2R)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/1r2r-13-dihydroxy-1-7-methoxy-2-oxochromen-6-yl-3-methylbutan-2-yl-2r-2-methylbutanoate.jpg "2D Structure of [(1R,2R)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] (2R)-2-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.52% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.18% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.40% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.46% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.02% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.64% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.29% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.15% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.68% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.35% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.65% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.07% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.94% | 89.62% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.47% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.39% | 89.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.20% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.91% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.80% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.51% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.30% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.23% | 96.95% |
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.
To see more specific details click the taxa you are interested in.
| Angelica pubescens |
| PubChem | 163019543 |
| LOTUS | LTS0224257 |
| wikiData | Q105150729 |