7-hydroxy-5-methyl-2-(2-oxopropyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
| Internal ID | baa75c3a-41c4-447f-b615-40a39df35356 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 7-hydroxy-5-methyl-2-(2-oxopropyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | CC1=C(C(=CC2=C1C(=O)C=C(O2)CC(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | CC1=C(C(=CC2=C1C(=O)C=C(O2)CC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| InChI | InChI=1S/C19H22O10/c1-7(21)3-9-4-10(22)14-8(2)18(11(23)5-12(14)27-9)29-19-17(26)16(25)15(24)13(6-20)28-19/h4-5,13,15-17,19-20,23-26H,3,6H2,1-2H3/t13-,15-,16+,17-,19+/m1/s1 |
| InChI Key | JQJWMEOMYOPXGM-YRHQEJDOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O10 |
| Molecular Weight | 410.40 g/mol |
| Exact Mass | 410.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -0.88 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 7-hydroxy-5-methyl-2-(2-oxopropyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/07/a38637f0-24c0-11ee-99ff-ff008000cfee.jpg "2D Structure of 7-hydroxy-5-methyl-2-(2-oxopropyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6506 | 65.06% |
| Caco-2 | - | 0.8029 | 80.29% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5877 | 58.77% |
| OATP2B1 inhibitior | - | 0.5633 | 56.33% |
| OATP1B1 inhibitior | + | 0.8785 | 87.85% |
| OATP1B3 inhibitior | + | 0.9550 | 95.50% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8339 | 83.39% |
| P-glycoprotein inhibitior | - | 0.8169 | 81.69% |
| P-glycoprotein substrate | - | 0.8172 | 81.72% |
| CYP3A4 substrate | + | 0.5894 | 58.94% |
| CYP2C9 substrate | - | 0.8135 | 81.35% |
| CYP2D6 substrate | - | 0.8563 | 85.63% |
| CYP3A4 inhibition | - | 0.9007 | 90.07% |
| CYP2C9 inhibition | - | 0.9091 | 90.91% |
| CYP2C19 inhibition | - | 0.9131 | 91.31% |
| CYP2D6 inhibition | - | 0.9521 | 95.21% |
| CYP1A2 inhibition | - | 0.8357 | 83.57% |
| CYP2C8 inhibition | - | 0.6439 | 64.39% |
| CYP inhibitory promiscuity | - | 0.9054 | 90.54% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7194 | 71.94% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9402 | 94.02% |
| Skin irritation | - | 0.8487 | 84.87% |
| Skin corrosion | - | 0.9587 | 95.87% |
| Ames mutagenesis | + | 0.5363 | 53.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5722 | 57.22% |
| Micronuclear | + | 0.5474 | 54.74% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.9129 | 91.29% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8220 | 82.20% |
| Acute Oral Toxicity (c) | III | 0.6092 | 60.92% |
| Estrogen receptor binding | + | 0.7515 | 75.15% |
| Androgen receptor binding | + | 0.5719 | 57.19% |
| Thyroid receptor binding | - | 0.5452 | 54.52% |
| Glucocorticoid receptor binding | + | 0.7461 | 74.61% |
| Aromatase binding | - | 0.5129 | 51.29% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7820 | 78.20% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8250 | 82.50% |
| Fish aquatic toxicity | + | 0.9328 | 93.28% |
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 | 99.10% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.08% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.73% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.04% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.96% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.18% | 99.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.91% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.99% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.93% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.83% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.77% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.01% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.70% | 96.21% |