3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Internal ID | c076105b-057e-431b-a2c4-a3539f97a949 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
IUPAC Name | 3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(O4)C(C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O |
SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@@H]4[C@H]([C@@H]([C@@H](O4)[C@H](C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O |
InChI | InChI=1S/C27H30O14/c1-9(28)23-20(34)22(36)27(40-23)41-25-18(32)16-14(30)7-13(38-26-21(35)19(33)17(31)10(2)37-26)8-15(16)39-24(25)11-3-5-12(29)6-4-11/h3-10,17,19-23,26-31,33-36H,1-2H3/t9-,10+,17+,19-,20-,21-,22-,23-,26+,27+/m0/s1 |
InChI Key | PUXKQFMZRYJBBE-LKKHWDDJSA-N |
Popularity | 0 references in papers |
Molecular Formula | C27H30O14 |
Molecular Weight | 578.50 g/mol |
Exact Mass | 578.16355563 g/mol |
Topological Polar Surface Area (TPSA) | 225.00 Ų |
XlogP | 0.50 |
There are no found synonyms. |
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 | 99.24% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 98.71% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.99% | 89.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.94% | 85.14% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.21% | 99.15% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 94.49% | 91.49% |
CHEMBL3401 | O75469 | Pregnane X receptor | 93.51% | 94.73% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.98% | 94.00% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.95% | 90.71% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 91.14% | 95.64% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.59% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.54% | 96.09% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 88.06% | 98.35% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.90% | 95.89% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.03% | 95.56% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.19% | 94.45% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.87% | 95.78% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.43% | 99.17% |
CHEMBL4208 | P20618 | Proteasome component C5 | 83.51% | 90.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.74% | 95.89% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.26% | 85.31% |
CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.10% | 93.65% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.09% | 97.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.55% | 99.23% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.06% | 97.36% |
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.
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PubChem | 162890784 |
LOTUS | LTS0267395 |
wikiData | Q27262615 |