(2S,3R,4S,5S,6R)-2-[4-[3-(3,5-dihydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | 7fd67591-7091-45b7-8b5f-193e7c90dfa1 |
Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
IUPAC Name | (2S,3R,4S,5S,6R)-2-[4-[3-(3,5-dihydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | C1=CC(=CC=C1C=CC2=CC3=C(C(=C2)OC4C(C(C(C(O4)CO)O)O)O)C(=C(O3)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)C7=CC(=CC(=C7)O)O)O |
SMILES (Isomeric) | C1=CC(=CC=C1/C=C/C2=CC3=C(C(=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=C(O3)C5=CC=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C7=CC(=CC(=C7)O)O)O |
InChI | InChI=1S/C40H40O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-25-9-5-20(6-10-25)38-30(21-13-23(44)15-24(45)14-21)31-26(53-38)11-19(2-1-18-3-7-22(43)8-4-18)12-27(31)54-40-37(51)35(49)33(47)29(17-42)56-40/h1-15,28-29,32-37,39-51H,16-17H2/b2-1+/t28-,29-,32-,33-,34+,35+,36-,37-,39-,40-/m1/s1 |
InChI Key | VKWMXDFMNSNJER-HEZIKDLRSA-N |
Popularity | 0 references in papers |
Molecular Formula | C40H40O16 |
Molecular Weight | 776.70 g/mol |
Exact Mass | 776.23163518 g/mol |
Topological Polar Surface Area (TPSA) | 273.00 Ų |
XlogP | 2.50 |
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 | 99.21% | 91.11% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 97.19% | 98.35% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.69% | 89.00% |
CHEMBL3194 | P02766 | Transthyretin | 96.01% | 90.71% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.76% | 96.00% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 93.77% | 91.71% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.40% | 86.92% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 92.98% | 95.78% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.97% | 86.33% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.59% | 99.17% |
CHEMBL3401 | O75469 | Pregnane X receptor | 90.21% | 94.73% |
CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 89.64% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.46% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.37% | 94.45% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.24% | 94.00% |
CHEMBL2581 | P07339 | Cathepsin D | 87.87% | 98.95% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.36% | 95.89% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.20% | 95.89% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.14% | 95.56% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.78% | 97.53% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 85.22% | 95.93% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.89% | 99.15% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.81% | 96.09% |
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.
Anigozanthos preissii |
Millettia erythrocalyx |
PubChem | 162906048 |
LOTUS | LTS0272283 |
wikiData | Q104908804 |