[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Internal ID | ca1c5028-ae18-456d-81d3-664299dae0c7 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
IUPAC Name | [(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)COC(=O)C=CC7=CC=C(C=C7)O)O)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O)O)O |
InChI | InChI=1S/C42H46O22/c1-16-28(48)34(54)39(64-41-36(56)33(53)30(50)25(62-41)15-57-26(47)11-4-17-2-7-19(44)8-3-17)42(58-16)63-38-31(51)27-22(46)12-21(59-40-35(55)32(52)29(49)24(14-43)61-40)13-23(27)60-37(38)18-5-9-20(45)10-6-18/h2-13,16,24-25,28-30,32-36,39-46,48-50,52-56H,14-15H2,1H3/b11-4+/t16-,24+,25+,28-,29+,30+,32-,33-,34+,35+,36+,39-,40+,41-,42-/m0/s1 |
InChI Key | GFXMZXPRAAYHIX-MDUOHGEWSA-N |
Popularity | 0 references in papers |
Molecular Formula | C42H46O22 |
Molecular Weight | 902.80 g/mol |
Exact Mass | 902.24807309 g/mol |
Topological Polar Surface Area (TPSA) | 351.00 Ų |
XlogP | -0.40 |
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 |
---|---|---|---|---|
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.69% | 91.49% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.55% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.92% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.39% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 95.80% | 98.95% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.50% | 96.00% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 93.01% | 95.64% |
CHEMBL3194 | P02766 | Transthyretin | 92.58% | 90.71% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.38% | 99.17% |
CHEMBL3401 | O75469 | Pregnane X receptor | 92.19% | 94.73% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.86% | 97.09% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.55% | 86.92% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.39% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.12% | 95.56% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.98% | 94.00% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.37% | 95.78% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.00% | 97.36% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 83.74% | 98.35% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.50% | 85.14% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.39% | 99.15% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.50% | 94.80% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.18% | 95.89% |
CHEMBL4208 | P20618 | Proteasome component C5 | 80.65% | 90.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.38% | 94.45% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.31% | 95.83% |
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.
Ginkgo biloba |
PubChem | 163194755 |
LOTUS | LTS0071310 |
wikiData | Q105007865 |