3-Hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methoxy]pentanoic acid
| Internal ID | 0bc02cf2-6fee-40c0-b27e-5544883c082f |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides |
| IUPAC Name | 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methoxy]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24O13/c1-21(30,6-14(23)24)7-16(26)31-8-13-17(27)18(28)19(29)20(34-13)33-12-4-9-2-3-15(25)32-11(9)5-10(12)22/h2-5,13,17-20,22,27-30H,6-8H2,1H3,(H,23,24) |
| InChI Key | DJGOBEPTBDKYDU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O13 |
| Molecular Weight | 484.40 g/mol |
| Exact Mass | 484.12169082 g/mol |
| Topological Polar Surface Area (TPSA) | 210.00 Ų |
| XlogP | -1.60 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methoxy]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/317afb70-850d-11ee-b94c-0df5e26c2c01.jpg "2D Structure of 3-Hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methoxy]pentanoic 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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.55% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.55% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.23% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.21% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.03% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.12% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.98% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.76% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.96% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.47% | 95.64% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.39% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.05% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.28% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.08% | 99.23% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.79% | 80.78% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.40% | 96.90% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.33% | 99.15% |
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.
| Rhododendron groenlandicum |
| PubChem | 14704512 |
| LOTUS | LTS0035449 |
| wikiData | Q104982173 |