3-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
| Internal ID | 0c226db9-b69a-4271-a874-876129b68d70 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 3-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)C)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@@H]([C@@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)C)O)O)O)O)O |
| InChI | InChI=1S/C27H30O15/c1-8-17(32)20(35)22(37)26(38-8)42-25-21(36)18(33)9(2)39-27(25)41-24-19(34)16-14(31)6-11(28)7-15(16)40-23(24)10-3-4-12(29)13(30)5-10/h3-9,17-18,20-22,25-33,35-37H,1-2H3/t8-,9-,17+,18+,20-,21-,22-,25-,26-,27-/m0/s1 |
| InChI Key | SEEGVLYKLLCFTK-SFMPBVLASA-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) | 245.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of 3-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/b15c05b0-85bd-11ee-9e96-e32abb035ed3.jpg "2D Structure of 3-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.61% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.41% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.20% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.10% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.70% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.38% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.20% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.47% | 99.15% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.98% | 95.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.82% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 87.64% | 90.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.54% | 90.71% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.12% | 97.36% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.69% | 99.17% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.00% | 95.78% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.76% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.68% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.10% | 96.09% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.18% | 80.78% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.34% | 93.65% |
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.
| Hypericum japonicum |
| Incarvillea sinensis |
| PubChem | 162903871 |
| LOTUS | LTS0081100 |
| wikiData | Q105131596 |