2-[3-Hydroxy-5-[2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-5-yl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 11b0fdcb-078e-4738-a489-4203f1cdac48 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | 2-[3-hydroxy-5-[2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-5-yl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C=CC4=CC(=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O)O)O)C6=CC(=CC(=C6)OC7C(C(C(C(O7)CO)O)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C=CC4=CC(=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O)O)O)C6=CC(=CC(=C6)OC7C(C(C(C(O7)CO)O)O)O)O)O |
| InChI | InChI=1S/C41H44O18/c1-54-28-12-19(4-5-26(28)46)38-31(20-10-22(45)14-24(11-20)56-41-37(53)35(51)33(49)30(16-43)58-41)25-8-18(9-27(47)39(25)59-38)3-2-17-6-21(44)13-23(7-17)55-40-36(52)34(50)32(48)29(15-42)57-40/h2-14,29-38,40-53H,15-16H2,1H3 |
| InChI Key | FOHVMOBGAZXASK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H44O18 |
| Molecular Weight | 824.80 g/mol |
| Exact Mass | 824.25276455 g/mol |
| Topological Polar Surface Area (TPSA) | 298.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of 2-[3-Hydroxy-5-[2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-5-yl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/0e51f0b0-8617-11ee-ad92-dd18cb7c77e9.jpg "2D Structure of 2-[3-Hydroxy-5-[2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-5-yl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 | 99.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.99% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.42% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.25% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.10% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.76% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.59% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.38% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.35% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.23% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.47% | 95.89% |
| CHEMBL3194 | P02766 | Transthyretin | 86.76% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.45% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.08% | 99.15% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.07% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.47% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.27% | 97.14% |
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.
| Picea abies |
| PubChem | 163090582 |
| LOTUS | LTS0075941 |
| wikiData | Q104998769 |