methyl (3R)-3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate
| Internal ID | a03e7d58-d382-46c2-86c3-4a3014e18602 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | methyl (3R)-3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate |
| SMILES (Canonical) | COC(=O)CC(C1=CC=CC=C1)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)O |
| SMILES (Isomeric) | COC(=O)C[C@H](C1=CC=CC=C1)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)O |
| InChI | InChI=1S/C25H20O7/c1-31-22(30)11-17(14-5-3-2-4-6-14)23-18(27)12-19(28)24-20(29)13-21(32-25(23)24)15-7-9-16(26)10-8-15/h2-10,12-13,17,26-28H,11H2,1H3/t17-/m1/s1 |
| InChI Key | JGCIBSWOOXDYME-QGZVFWFLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H20O7 |
| Molecular Weight | 432.40 g/mol |
| Exact Mass | 432.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of methyl (3R)-3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-3r-3-57-dihydroxy-2-4-hydroxyphenyl-4-oxochromen-8-yl-3-phenylpropanoate.jpg "2D Structure of methyl (3R)-3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate")
| 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 | 99.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.10% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.82% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.41% | 99.15% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 93.60% | 89.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.58% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.28% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.99% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.53% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.02% | 94.73% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 87.50% | 91.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.96% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.89% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.02% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.55% | 98.75% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.67% | 91.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.79% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.26% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.24% | 94.62% |
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.
| Pityrogramma calomelanos |
| PubChem | 162941659 |
| LOTUS | LTS0208259 |
| wikiData | Q105127212 |