(2S,3S,4S,5R,6S)-6-[5,8-dihydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
| Internal ID | ca28d7ee-cbd9-4c53-a627-944ddfe5f00f |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
| IUPAC Name | (2S,3S,4S,5R,6S)-6-[5,8-dihydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | C1=CC=C(C(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC=C(C(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O |
| InChI | InChI=1S/C21H18O12/c22-8-4-2-1-3-7(8)11-5-9(23)13-10(24)6-12(14(25)18(13)31-11)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-6,15-17,19,21-22,24-28H,(H,29,30)/t15-,16-,17+,19-,21+/m0/s1 |
| InChI Key | WGXBGWWLLVKSCI-BHWDSYMASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H18O12 |
| Molecular Weight | 462.40 g/mol |
| Exact Mass | 462.07982601 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | -0.15 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6S)-6-[5,8-dihydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4bcf8850-80f1-11ee-9fb6-d15c01de0651.jpg "2D Structure of (2S,3S,4S,5R,6S)-6-[5,8-dihydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7086 | 70.86% |
| Caco-2 | - | 0.9359 | 93.59% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6482 | 64.82% |
| OATP2B1 inhibitior | + | 0.6419 | 64.19% |
| OATP1B1 inhibitior | + | 0.8923 | 89.23% |
| OATP1B3 inhibitior | + | 0.9610 | 96.10% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5129 | 51.29% |
| P-glycoprotein inhibitior | - | 0.7335 | 73.35% |
| P-glycoprotein substrate | - | 0.8108 | 81.08% |
| CYP3A4 substrate | + | 0.5944 | 59.44% |
| CYP2C9 substrate | - | 0.8160 | 81.60% |
| CYP2D6 substrate | - | 0.8805 | 88.05% |
| CYP3A4 inhibition | - | 0.7354 | 73.54% |
| CYP2C9 inhibition | - | 0.7205 | 72.05% |
| CYP2C19 inhibition | - | 0.8328 | 83.28% |
| CYP2D6 inhibition | - | 0.9625 | 96.25% |
| CYP1A2 inhibition | - | 0.7704 | 77.04% |
| CYP2C8 inhibition | + | 0.7422 | 74.22% |
| CYP inhibitory promiscuity | - | 0.8051 | 80.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6914 | 69.14% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.8151 | 81.51% |
| Skin irritation | - | 0.6185 | 61.85% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | - | 0.5764 | 57.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5516 | 55.16% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8803 | 88.03% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7949 | 79.49% |
| Acute Oral Toxicity (c) | II | 0.4816 | 48.16% |
| Estrogen receptor binding | + | 0.7802 | 78.02% |
| Androgen receptor binding | + | 0.7029 | 70.29% |
| Thyroid receptor binding | - | 0.4905 | 49.05% |
| Glucocorticoid receptor binding | + | 0.6970 | 69.70% |
| Aromatase binding | - | 0.5663 | 56.63% |
| PPAR gamma | + | 0.6895 | 68.95% |
| Honey bee toxicity | - | 0.7554 | 75.54% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9599 | 95.99% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.09% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.06% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.23% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.21% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.81% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 95.70% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.23% | 86.33% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.26% | 83.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.23% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.21% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.40% | 99.23% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 86.27% | 89.23% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.28% | 83.57% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.01% | 95.64% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.92% | 99.15% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.01% | 96.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.65% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.89% | 94.73% |
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.
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| There are no matching plants. |
| PubChem | 14825639 |
| LOTUS | LTS0101204 |
| wikiData | Q105305023 |