(2S,3S,4S,5S,6S)-6-[2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
| Internal ID | 6a782b89-8b5e-481a-8968-ca6aa80564dc |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
| IUPAC Name | (2S,3S,4S,5S,6S)-6-[2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H26O18/c28-9-2-1-7(3-13(9)43-27-21(36)17(32)19(34)23(45-27)25(39)40)12-6-11(30)15-10(29)4-8(5-14(15)42-12)41-26-20(35)16(31)18(33)22(44-26)24(37)38/h1-6,16-23,26-29,31-36H,(H,37,38)(H,39,40)/t16-,17-,18-,19-,20-,21+,22-,23-,26+,27+/m0/s1 |
| InChI Key | OPANBGHBBMSMQC-LSWYOQHYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H26O18 |
| Molecular Weight | 638.50 g/mol |
| Exact Mass | 638.11191398 g/mol |
| Topological Polar Surface Area (TPSA) | 300.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5S,6S)-6-[2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4bec34e0-865b-11ee-bad8-b16a9749ace7.jpg "2D Structure of (2S,3S,4S,5S,6S)-6-[2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic 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 | 98.59% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.10% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 96.93% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.25% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.75% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.48% | 94.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 91.22% | 95.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.21% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.03% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.09% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.92% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.54% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.94% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.42% | 94.45% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.07% | 83.57% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.03% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.71% | 99.23% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 81.59% | 89.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.49% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.32% | 86.92% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.04% | 95.50% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.74% | 94.45% |
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.
| Marchantia polymorpha |
| PubChem | 162898123 |
| LOTUS | LTS0067379 |
| wikiData | Q105195926 |