[(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-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Internal ID | 64cb0542-81d2-4c33-b666-53198000842d |
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-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (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)CO)OC(=O)C=CC7=CC=C(C=C7)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)CO)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O)O |
InChI | InChI=1S/C42H46O22/c1-16-28(49)32(53)39(64-41-35(56)33(54)37(25(15-44)61-41)62-26(48)11-4-17-2-7-19(45)8-3-17)42(57-16)63-38-30(51)27-22(47)12-21(58-40-34(55)31(52)29(50)24(14-43)60-40)13-23(27)59-36(38)18-5-9-20(46)10-6-18/h2-13,16,24-25,28-29,31-35,37,39-47,49-50,52-56H,14-15H2,1H3/b11-4+/t16-,24+,25+,28-,29+,31-,32+,33-,34+,35+,37+,39-,40+,41-,42-/m0/s1 |
InChI Key | JZQLBOJBAPXUPX-VNPROJJBSA-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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.65% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.93% | 89.00% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 98.70% | 91.49% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.79% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 96.58% | 98.95% |
CHEMBL3401 | O75469 | Pregnane X receptor | 93.58% | 94.73% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.21% | 99.17% |
CHEMBL3194 | P02766 | Transthyretin | 91.88% | 90.71% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.11% | 96.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.52% | 95.56% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 90.03% | 98.35% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.57% | 96.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.56% | 97.36% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.56% | 95.64% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.55% | 86.92% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.34% | 97.09% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.64% | 94.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.70% | 85.14% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.12% | 99.15% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.37% | 91.71% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.18% | 95.78% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.69% | 95.89% |
CHEMBL4208 | P20618 | Proteasome component C5 | 82.25% | 90.00% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.45% | 94.80% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.41% | 95.50% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.45% | 94.45% |
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 | 162943511 |
LOTUS | LTS0063547 |
wikiData | Q105137518 |