2-(Hydroxymethyl)-6-[4-[3-(hydroxymethyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
| Internal ID | 52ac9892-7799-4c6f-b87a-fc06efc61a00 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | 2-(hydroxymethyl)-6-[4-[3-(hydroxymethyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC4C(C(C(C(O4)CO)O)O)O)OC)C=CCO |
| SMILES (Isomeric) | COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC4C(C(C(C(O4)CO)O)O)O)OC)C=CCO |
| InChI | InChI=1S/C27H34O12/c1-34-17-8-13(5-4-6-28)7-15-16(11-29)24(38-25(15)17)14-9-18(35-2)26(19(10-14)36-3)39-27-23(33)22(32)21(31)20(12-30)37-27/h4-5,7-10,16,20-24,27-33H,6,11-12H2,1-3H3 |
| InChI Key | MQDDAWSOEYTMBZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O12 |
| Molecular Weight | 550.60 g/mol |
| Exact Mass | 550.20502652 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 0.10 |
| 4-[(2R,3S)-2,3-Dihydro-3-(hydroxymethyl)-5-[(1E)-3-hydroxy-1-propen-1-yl]-7-methoxy-2-benzofuranyl]-2,6-dimethoxyphenyl beta-D-glucopyranoside |
![2D Structure of 2-(Hydroxymethyl)-6-[4-[3-(hydroxymethyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/57511210-8580-11ee-b020-7576d2b5aeb2.jpg "2D Structure of 2-(Hydroxymethyl)-6-[4-[3-(hydroxymethyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.84% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.70% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.03% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.29% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.26% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.20% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.95% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.24% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.01% | 86.92% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.94% | 92.98% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.22% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.47% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.21% | 97.14% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.36% | 95.83% |
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.
| Alangium premnifolium |
| Strychnos axillaris |
| PubChem | 162999264 |
| LOTUS | LTS0197394 |
| wikiData | Q105169901 |