[2-[2-[2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Internal ID | 88237557-7061-4ded-a70f-b81c04932fcc |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
IUPAC Name | [2-[2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=C(OC5=CC(=CC(=C5C4=O)O)OC6C(C(C(C(O6)CO)O)O)O)C7=CC(=C(C=C7)O)O)CO)O)O)CO)O)O |
SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=C(OC5=CC(=CC(=C5C4=O)O)OC6C(C(C(C(O6)CO)O)O)O)C7=CC(=C(C=C7)O)O)CO)O)O)CO)O)O |
InChI | InChI=1S/C44H50O26/c1-61-22-7-15(8-23(62-2)29(22)52)3-6-27(51)68-40-35(58)31(54)25(13-46)66-43(40)70-41-36(59)32(55)26(14-47)67-44(41)69-39-33(56)28-20(50)10-17(63-42-37(60)34(57)30(53)24(12-45)65-42)11-21(28)64-38(39)16-4-5-18(48)19(49)9-16/h3-11,24-26,30-32,34-37,40-50,52-55,57-60H,12-14H2,1-2H3 |
InChI Key | SGQPSZYQOGDJOC-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C44H50O26 |
Molecular Weight | 994.80 g/mol |
Exact Mass | 994.25903170 g/mol |
Topological Polar Surface Area (TPSA) | 410.00 Ų |
XlogP | -0.80 |
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 | 99.78% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.73% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.66% | 86.33% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 96.45% | 91.49% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.42% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.54% | 96.09% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.38% | 96.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.92% | 95.56% |
CHEMBL3194 | P02766 | Transthyretin | 92.83% | 90.71% |
CHEMBL2581 | P07339 | Cathepsin D | 92.63% | 98.95% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.88% | 94.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 91.86% | 94.73% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.62% | 99.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.25% | 94.45% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.83% | 99.15% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.69% | 86.92% |
CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 88.43% | 80.78% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.67% | 97.09% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.76% | 94.33% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.25% | 95.64% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.20% | 97.28% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.05% | 97.36% |
CHEMBL4208 | P20618 | Proteasome component C5 | 81.83% | 90.00% |
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.
Brassica napus |
PubChem | 162988810 |
LOTUS | LTS0213129 |
wikiData | Q105252532 |