3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
| Internal ID | 3af27450-5dbf-4d52-8c7e-f81154c60acd |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O |
| InChI | InChI=1S/C25H24O13/c1-34-16-5-2-11(6-15(16)26)14-9-35-17-7-12(3-4-13(17)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 | KNBDAYPNFRHTOM-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-[3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0ecb4ab0-8371-11ee-9026-9104f5268dbe.jpg "2D Structure of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(3-hydroxy-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 | 99.11% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.44% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.66% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.01% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.20% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.86% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.52% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.49% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.93% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.72% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.93% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.16% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.16% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.48% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.13% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.83% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.68% | 94.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.60% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.48% | 92.50% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 81.24% | 88.48% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.72% | 91.49% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.06% | 91.19% |
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.
| Astragalus mongholicus |
| Astragalus trimestris |
| Trifolium pratense |
| PubChem | 57378778 |
| LOTUS | LTS0071708 |
| wikiData | Q104393114 |