[(2R,3R,4S,5R,6S)-6-[4-(3,4-dihydroxyphenyl)-7-hydroxy-2-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
| Internal ID | 6f5e461a-e8ad-4697-a144-4c6164a42e07 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides |
| IUPAC Name | [(2R,3R,4S,5R,6S)-6-[4-(3,4-dihydroxyphenyl)-7-hydroxy-2-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2=CC(=CC3=C2C(=CC(=O)O3)C4=CC(=C(C=C4)O)O)O)O)O)O |
| SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=CC3=C2C(=CC(=O)O3)C4=CC(=C(C=C4)O)O)O)O)O)O |
| InChI | InChI=1S/C23H22O12/c1-9(24)32-8-17-20(29)21(30)22(31)23(35-17)34-16-6-11(25)5-15-19(16)12(7-18(28)33-15)10-2-3-13(26)14(27)4-10/h2-7,17,20-23,25-27,29-31H,8H2,1H3/t17-,20+,21+,22-,23-/m1/s1 |
| InChI Key | YHQLUSZEFHCADG-SUHOFRIBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H22O12 |
| Molecular Weight | 490.40 g/mol |
| Exact Mass | 490.11112613 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6S)-6-[4-(3,4-dihydroxyphenyl)-7-hydroxy-2-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b0290610-84f9-11ee-84ed-d76666db3252.jpg "2D Structure of [(2R,3R,4S,5R,6S)-6-[4-(3,4-dihydroxyphenyl)-7-hydroxy-2-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate")
| 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 | 99.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.28% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.86% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.54% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.52% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.44% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.94% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.72% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.69% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.27% | 94.73% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 89.93% | 95.78% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.77% | 99.15% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.83% | 96.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.10% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 86.88% | 90.71% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 86.57% | 80.78% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.07% | 95.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.90% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.82% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.61% | 85.14% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.39% | 83.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.42% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.56% | 97.21% |
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.
| Hintonia latiflora |
| PubChem | 45270513 |
| LOTUS | LTS0085964 |
| wikiData | Q105348563 |