3-[7-[3,4-Dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-2-yl]oxy-3-oxopropanoic acid
| Internal ID | 6338a0b2-b47a-4371-8951-a010f30a2c63 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 3-[7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-2-yl]oxy-3-oxopropanoic acid |
| SMILES (Canonical) | CC1C(OC(C(C1O)O)OC2=CC(=C3C(=C2)OC(=C(C3=O)C4=CC=C(C=C4)OC)OC(=O)CC(=O)O)O)CO |
| SMILES (Isomeric) | CC1C(OC(C(C1O)O)OC2=CC(=C3C(=C2)OC(=C(C3=O)C4=CC=C(C=C4)OC)OC(=O)CC(=O)O)O)CO |
| InChI | InChI=1S/C26H26O13/c1-11-17(10-27)38-26(24(34)22(11)32)36-14-7-15(28)21-16(8-14)37-25(39-19(31)9-18(29)30)20(23(21)33)12-3-5-13(35-2)6-4-12/h3-8,11,17,22,24,26-28,32,34H,9-10H2,1-2H3,(H,29,30) |
| InChI Key | MINOQTRBVVMNPP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H26O13 |
| Molecular Weight | 546.50 g/mol |
| Exact Mass | 546.13734088 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of 3-[7-[3,4-Dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-2-yl]oxy-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/019eb9a0-85c6-11ee-8330-7596c15d120a.jpg "2D Structure of 3-[7-[3,4-Dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-2-yl]oxy-3-oxopropanoic acid")
| 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 | 99.40% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.60% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.96% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.78% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 95.30% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.42% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.37% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 93.06% | 95.64% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.01% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.42% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.26% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.64% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.53% | 95.56% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 87.03% | 97.53% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.95% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.39% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.17% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.37% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.27% | 97.09% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.57% | 87.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.80% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.52% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.48% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.22% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.19% | 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.
To see more specific details click the taxa you are interested in.
| Cicer arietinum |
| PubChem | 162879602 |
| LOTUS | LTS0169679 |
| wikiData | Q105165109 |