[3-[3,4-Dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate
| Internal ID | 6df4f7de-efb5-4db7-8e5b-a8b78ed47ed3 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | [3-[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(C1C(C(C(O1)OC2C(OC(C(C2O)O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)COC(=O)C)O)O)O |
| SMILES (Isomeric) | CC(C1C(C(C(O1)OC2C(OC(C(C2O)O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)COC(=O)C)O)O)O |
| InChI | InChI=1S/C29H32O17/c1-9(30)24-20(37)22(39)29(44-24)45-26-17(8-41-10(2)31)43-28(23(40)21(26)38)46-27-19(36)18-15(35)6-12(32)7-16(18)42-25(27)11-3-4-13(33)14(34)5-11/h3-7,9,17,20-24,26,28-30,32-35,37-40H,8H2,1-2H3 |
| InChI Key | UQVLMBJMSXQYNM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H32O17 |
| Molecular Weight | 652.60 g/mol |
| Exact Mass | 652.16394955 g/mol |
| Topological Polar Surface Area (TPSA) | 272.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of [3-[3,4-Dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/09b4f920-86e0-11ee-b3bc-97310434e137.jpg "2D Structure of [3-[3,4-Dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-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 | 99.60% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.77% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.48% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.82% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.46% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.31% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.71% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.98% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.85% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.89% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.14% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.26% | 95.64% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.89% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.74% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.47% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.18% | 94.80% |
| CHEMBL1900 | P15121 | Aldose reductase | 83.27% | 92.38% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.93% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.41% | 94.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.72% | 99.23% |
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.
| Rosa multiflora |
| PubChem | 163034973 |
| LOTUS | LTS0208757 |
| wikiData | Q105277501 |