(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
| Internal ID | 827cc4c9-53e5-4d1c-81b3-e283eb19bbfb |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides |
| IUPAC Name | (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C(=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C(=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O |
| InChI | InChI=1S/C21H18O13/c22-7-2-1-6(3-8(7)23)11-4-9(24)13-12(5-10(25)14(26)18(13)32-11)33-21-17(29)15(27)16(28)19(34-21)20(30)31/h1-5,15-17,19,21-23,25-29H,(H,30,31)/t15-,16-,17+,19-,21+/m0/s1 |
| InChI Key | RQONMROUJQLTJA-BHWDSYMASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H18O13 |
| Molecular Weight | 478.40 g/mol |
| Exact Mass | 478.07474062 g/mol |
| Topological Polar Surface Area (TPSA) | 224.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f009e730-86f8-11ee-bcc0-dd2f6c9a78fb.jpg "2D Structure of (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-4-oxochromen-5-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 | 99.64% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 97.17% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.88% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.72% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.13% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.18% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.38% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.12% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.09% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.91% | 99.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.06% | 91.71% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.46% | 83.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.25% | 95.64% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.26% | 83.57% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.44% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.47% | 94.45% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.47% | 95.78% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.28% | 81.11% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 82.86% | 89.23% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.54% | 97.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.54% | 94.73% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.40% | 97.53% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.07% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.05% | 99.23% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.69% | 96.00% |
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.
| Aquilaria sinensis |
| PubChem | 51034838 |
| LOTUS | LTS0182517 |
| wikiData | Q105243460 |