[(2S,3S,4S,5S,6R)-2-[5,6-dimethoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | c3c917c7-9d4c-475f-89ef-6f27dac32bde |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | [(2S,3S,4S,5S,6R)-2-[5,6-dimethoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | COC1=CC2=C(C=C1C3=COC4=CC(=C(C(=C4C3=O)OC)OC)OC5C(C(C(C(O5)CO)O)O)OC(=O)C=CC6=CC=C(C=C6)O)OCO2 |
| SMILES (Isomeric) | COC1=CC2=C(C=C1C3=COC4=CC(=C(C(=C4C3=O)OC)OC)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)OCO2 |
| InChI | InChI=1S/C34H32O15/c1-41-20-11-22-21(45-15-46-22)10-18(20)19-14-44-23-12-24(31(42-2)32(43-3)27(23)28(19)38)47-34-33(30(40)29(39)25(13-35)48-34)49-26(37)9-6-16-4-7-17(36)8-5-16/h4-12,14,25,29-30,33-36,39-40H,13,15H2,1-3H3/b9-6+/t25-,29-,30+,33+,34-/m1/s1 |
| InChI Key | MRZUIFKFQDDCQC-VSMUVYSQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H32O15 |
| Molecular Weight | 680.60 g/mol |
| Exact Mass | 680.17412031 g/mol |
| Topological Polar Surface Area (TPSA) | 198.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4S,5S,6R)-2-[5,6-dimethoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/59d3dd20-8643-11ee-82e5-f3d9b87795ff.jpg "2D Structure of [(2S,3S,4S,5S,6R)-2-[5,6-dimethoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate")
| 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 | 99.80% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.54% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.52% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.44% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.24% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.17% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.10% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.44% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.22% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.89% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.74% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.21% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.88% | 96.21% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.03% | 89.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.24% | 95.89% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.57% | 92.98% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.07% | 94.80% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.88% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.98% | 85.14% |
| CHEMBL3194 | P02766 | Transthyretin | 80.40% | 90.71% |
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.
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| There are no matching plants. |
| PubChem | 162987438 |
| LOTUS | LTS0210680 |
| wikiData | Q104202922 |