2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Internal ID | 85d532d7-b283-45b0-ac93-cba56c6fac7b |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
IUPAC Name | 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
SMILES (Canonical) | COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O |
SMILES (Isomeric) | COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
InChI | InChI=1S/C22H22O13/c1-32-12-3-7(2-10(25)15(12)26)21-19(30)17(28)14-9(24)4-8(5-11(14)34-21)33-22-20(31)18(29)16(27)13(6-23)35-22/h2-5,13,16,18,20,22-27,29-31H,6H2,1H3/t13-,16-,18+,20-,22?/m1/s1 |
InChI Key | MIXPHKVHUNRPCY-FUXGUUOGSA-N |
Popularity | 0 references in papers |
Molecular Formula | C22H22O13 |
Molecular Weight | 494.40 g/mol |
Exact Mass | 494.10604075 g/mol |
Topological Polar Surface Area (TPSA) | 216.00 Ų |
XlogP | 0.30 |
There are no found synonyms. |
![2D Structure of 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 2D Structure of 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2ef054e0-8238-11ee-bfb2-b16b705b1136.jpg)
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 | 99.47% | 91.11% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.02% | 94.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.27% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.23% | 96.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.21% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 93.81% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.80% | 99.17% |
CHEMBL3401 | O75469 | Pregnane X receptor | 91.29% | 94.73% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.84% | 86.33% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.41% | 97.36% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.82% | 95.56% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.64% | 86.92% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.81% | 97.09% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.69% | 99.15% |
CHEMBL2424 | Q04760 | Glyoxalase I | 85.04% | 91.67% |
CHEMBL3194 | P02766 | Transthyretin | 84.97% | 90.71% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.69% | 96.21% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.01% | 96.00% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.59% | 95.64% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.80% | 92.62% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.08% | 95.89% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.66% | 92.94% |
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.
Achillea latiloba |
Anacyclus pyrethrum |
Arctotis argentea |
Chrysanthemum naktongense |
PubChem | 162877956 |
LOTUS | LTS0199134 |
wikiData | Q105020228 |