3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methoxy]propanoic acid
| Internal ID | 8d69ac82-7c56-4c51-875c-ed1f997f943f |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methoxy]propanoic acid |
| SMILES (Canonical) | COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O |
| SMILES (Isomeric) | COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=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/c1-34-13-6-15(26)20-16(7-13)35-9-14(21(20)30)11-2-4-12(5-3-11)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/t17-,22-,23+,24-,25-/m1/s1 |
| InChI Key | RSPQQLVFSYOSOU-RBZNUJCTSA-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 | 0.90 |
| There are no found synonyms. |
![2D Structure of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methoxy]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c14840f0-859b-11ee-b438-9d120057c9ce.jpg "2D Structure of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]oxan-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 | 99.19% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.48% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.32% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.54% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.56% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.05% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.93% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.45% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.57% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.77% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.38% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.83% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.83% | 96.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.86% | 95.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.77% | 97.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.30% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.08% | 91.19% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.90% | 95.83% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.41% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.95% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.06% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.97% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.78% | 92.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.32% | 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 | 101010453 |
| LOTUS | LTS0200571 |
| wikiData | Q104393108 |