(3R,4R)-4-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-3-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]oxolan-2-one
| Internal ID | 093681eb-2a28-4797-97a8-128e702b7b8e |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | (3R,4R)-4-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-3-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H44O13/c1-47-32-16-23(6-8-29(32)43)37(45)36(19-42)52-31-10-5-21(14-34(31)49-3)11-25-20-51-40(46)26(25)12-22-13-27-28(18-41)38(53-39(27)35(15-22)50-4)24-7-9-30(44)33(17-24)48-2/h5-10,13-17,25-26,28,36-38,41-45H,11-12,18-20H2,1-4H3/t25-,26+,28-,36?,37?,38+/m0/s1 |
| InChI Key | IRSYJVZSCKQGDP-RAYPVMOISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H44O13 |
| Molecular Weight | 732.80 g/mol |
| Exact Mass | 732.27819145 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of (3R,4R)-4-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-3-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/df8e1e00-83e7-11ee-9fcd-291e5ba3c0d9.jpg "2D Structure of (3R,4R)-4-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-3-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]oxolan-2-one")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.71% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.52% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.58% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.48% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.47% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.00% | 91.11% |
| CHEMBL204 | P00734 | Thrombin | 93.67% | 96.01% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.55% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.10% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.55% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.24% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.71% | 92.62% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 89.54% | 91.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.68% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.98% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.81% | 86.92% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.56% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.88% | 99.15% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.99% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.57% | 93.40% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 83.03% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.23% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.21% | 90.20% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.22% | 89.50% |
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.
| Arctium lappa |
| PubChem | 10771248 |
| LOTUS | LTS0217608 |
| wikiData | Q105119107 |