3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl)phenoxy]oxan-2-yl]methoxy]propanoic acid
| Internal ID | 8b24e096-e814-4c80-a1b0-c12f9cc5af05 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl)phenoxy]oxan-2-yl]methoxy]propanoic acid |
| SMILES (Canonical) | C1OC2=C(O1)C=C3C(=C2)C(=O)C(=CO3)C4=CC=C(C=C4)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O |
| SMILES (Isomeric) | C1OC2=C(O1)C=C3C(=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O |
| InChI | InChI=1S/C25H22O13/c26-19(27)7-20(28)34-9-18-22(30)23(31)24(32)25(38-18)37-12-3-1-11(2-4-12)14-8-33-15-6-17-16(35-10-36-17)5-13(15)21(14)29/h1-6,8,18,22-25,30-32H,7,9-10H2,(H,26,27)/t18-,22-,23+,24-,25-/m1/s1 |
| InChI Key | HAYZCQCOXWZRME-GOZZSVHWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H22O13 |
| Molecular Weight | 530.40 g/mol |
| Exact Mass | 530.10604075 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl)phenoxy]oxan-2-yl]methoxy]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1bbc5b40-87c2-11ee-9c7d-cf4243b955cb.jpg "2D Structure of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(8-oxo-[1,3]dioxolo[4,5-g]chromen-7-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 | 99.50% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.84% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.75% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.47% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.22% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.73% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.32% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.14% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.88% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.54% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.47% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.39% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.28% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.20% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.74% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.13% | 90.71% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.79% | 95.83% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.59% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.58% | 94.73% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 81.37% | 90.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.88% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.60% | 94.80% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.60% | 94.33% |
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 | 102463145 |
| LOTUS | LTS0187154 |
| wikiData | Q105025136 |