[6-[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4-oxochromen-7-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
| Internal ID | fa4939fc-6dfd-4ad6-8192-9583238bb020 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | [6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4-oxochromen-7-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C4=C(C(=C3)O)C(=O)C(=C(O4)C5=CC(=C(C=C5)O)OC)O)OC)COC(=O)C)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C4=C(C(=C3)O)C(=O)C(=C(O4)C5=CC(=C(C=C5)O)OC)O)OC)COC(=O)C)O)O)O)O)O |
| InChI | InChI=1S/C31H36O18/c1-10-19(35)22(38)25(41)30(45-10)49-29-23(39)20(36)17(9-44-11(2)32)47-31(29)46-16-8-14(34)18-21(37)24(40)26(48-28(18)27(16)43-4)12-5-6-13(33)15(7-12)42-3/h5-8,10,17,19-20,22-23,25,29-31,33-36,38-41H,9H2,1-4H3 |
| InChI Key | JGGRFKDDIGORCC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H36O18 |
| Molecular Weight | 696.60 g/mol |
| Exact Mass | 696.19016430 g/mol |
| Topological Polar Surface Area (TPSA) | 270.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of [6-[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4-oxochromen-7-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/37007b40-8545-11ee-b45b-ab0775fe408a.jpg "2D Structure of [6-[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4-oxochromen-7-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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 | 99.79% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.02% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.94% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.73% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.74% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.88% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.41% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.16% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.86% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.57% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.76% | 94.73% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.58% | 95.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.54% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.94% | 97.36% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.33% | 85.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.26% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.19% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.73% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.63% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.26% | 96.90% |
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.
| Haplophyllum acutifolium |
| PubChem | 20106107 |
| LOTUS | LTS0100853 |
| wikiData | Q105127347 |