3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[6-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
| Internal ID | 4a901839-66fb-4994-a279-a8bb27545686 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[6-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid |
| SMILES (Canonical) | COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O |
| SMILES (Isomeric) | COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O |
| InChI | InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-17(15(26)6-13(16)21(14)30)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/t18-,22-,23+,24-,25-/m1/s1 |
| InChI Key | AGANKDZIKCEWLL-GOZZSVHWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H24O13 |
| Molecular Weight | 532.40 g/mol |
| Exact Mass | 532.12169082 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[6-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/05f83460-858d-11ee-bbab-733b43c52840.jpg "2D Structure of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[6-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic 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 | 99.47% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.31% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.98% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.45% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.44% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.79% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.86% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.19% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.86% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.59% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.65% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.77% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.33% | 99.23% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.05% | 95.83% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.77% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.53% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.97% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.85% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.58% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.06% | 92.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.02% | 94.00% |
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.
| Trifolium pratense |
| PubChem | 102463147 |
| LOTUS | LTS0184974 |
| wikiData | Q104393106 |