3-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]-7-methoxychromen-4-one
| Internal ID | ee4fd3d3-eb80-4309-b732-5b103e881d31 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]-7-methoxychromen-4-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=C(C=CC(=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)OC)O)OC5C(C(C(O5)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2=C(C=CC(=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)OC)O)OC5C(C(C(O5)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C27H30O15/c1-9-18(31)21(34)23(36)26(38-9)40-14-5-10(3-4-12(14)29)24-25(42-27-22(35)19(32)16(8-28)41-27)20(33)17-13(30)6-11(37-2)7-15(17)39-24/h3-7,9,16,18-19,21-23,26-32,34-36H,8H2,1-2H3 |
| InChI Key | XUGPAXRWQSSBHQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30O15 |
| Molecular Weight | 594.50 g/mol |
| Exact Mass | 594.15847025 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of 3-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]-7-methoxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/eebba330-81f7-11ee-9a39-05a2334eecbd.jpg "2D Structure of 3-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]-7-methoxychromen-4-one")
| 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 | 99.22% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.97% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.61% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.98% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.91% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.24% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.27% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.74% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.32% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.53% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.94% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.64% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.95% | 91.49% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.55% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.27% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.00% | 90.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.83% | 95.78% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.52% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.27% | 95.89% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.42% | 94.45% |
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.
| Peumus boldus |
| PubChem | 163039398 |
| LOTUS | LTS0147600 |
| wikiData | Q105342278 |