[(1S,2S)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 3-methylbutanoate
| Internal ID | 2020122b-fe5e-4a10-bbc4-9356ac4a4c20 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | [(1S,2S)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 3-methylbutanoate |
| SMILES (Canonical) | CC(C)CC(=O)OC(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C(C(C)(C)O)O |
| SMILES (Isomeric) | CC(C)CC(=O)O[C@@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)[C@@H](C(C)(C)O)O |
| InChI | InChI=1S/C20H26O7/c1-11(2)8-17(22)27-18(19(23)20(3,4)24)13-9-12-6-7-16(21)26-14(12)10-15(13)25-5/h6-7,9-11,18-19,23-24H,8H2,1-5H3/t18-,19-/m0/s1 |
| InChI Key | WPJFTNISWIMPLM-OALUTQOASA-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 | 2.20 |
| There are no found synonyms. |
![2D Structure of [(1S,2S)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/1s2s-23-dihydroxy-1-7-methoxy-2-oxochromen-6-yl-3-methylbutyl-3-methylbutanoate.jpg "2D Structure of [(1S,2S)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 3-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 | 97.98% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.52% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.74% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.00% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.86% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.72% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.05% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.26% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.75% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.57% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.95% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.07% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.75% | 89.00% |
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.
To see more specific details click the taxa you are interested in.
| Angelica pubescens |
| PubChem | 51534025 |
| LOTUS | LTS0161921 |
| wikiData | Q105309985 |