2-[(1R)-1,2-dihydroxyethyl]-7-methoxy-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
| Internal ID | b70271bd-35d0-470f-a1fa-bed743baa881 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-[(1R)-1,2-dihydroxyethyl]-7-methoxy-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H24O10/c1-7-3-11(27-2)14(19-17(26)16(25)15(24)12(6-21)29-19)18-13(7)8(22)4-10(28-18)9(23)5-20/h3-4,9,12,15-17,19-21,23-26H,5-6H2,1-2H3/t9-,12-,15-,16+,17-,19+/m1/s1 |
| InChI Key | XLAAFUIQGACOIR-XLQBXDQJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H24O10 |
| Molecular Weight | 412.40 g/mol |
| Exact Mass | 412.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | -2.10 |
| Atomic LogP (AlogP) | -1.35 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-[(1R)-1,2-dihydroxyethyl]-7-methoxy-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/f9610860-83af-11ee-84cd-c7b5f0321bc7.jpg "2D Structure of 2-[(1R)-1,2-dihydroxyethyl]-7-methoxy-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6735 | 67.35% |
| Caco-2 | - | 0.7789 | 77.89% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5243 | 52.43% |
| OATP2B1 inhibitior | - | 0.5678 | 56.78% |
| OATP1B1 inhibitior | + | 0.8875 | 88.75% |
| OATP1B3 inhibitior | + | 0.9771 | 97.71% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8413 | 84.13% |
| P-glycoprotein inhibitior | - | 0.7015 | 70.15% |
| P-glycoprotein substrate | - | 0.7940 | 79.40% |
| CYP3A4 substrate | + | 0.5704 | 57.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8267 | 82.67% |
| CYP3A4 inhibition | - | 0.8228 | 82.28% |
| CYP2C9 inhibition | - | 0.9362 | 93.62% |
| CYP2C19 inhibition | - | 0.9012 | 90.12% |
| CYP2D6 inhibition | - | 0.9254 | 92.54% |
| CYP1A2 inhibition | - | 0.8666 | 86.66% |
| CYP2C8 inhibition | - | 0.6987 | 69.87% |
| CYP inhibitory promiscuity | - | 0.8182 | 81.82% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7115 | 71.15% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9407 | 94.07% |
| Skin irritation | - | 0.8260 | 82.60% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | + | 0.5418 | 54.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5744 | 57.44% |
| Micronuclear | + | 0.6259 | 62.59% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.9087 | 90.87% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8335 | 83.35% |
| Acute Oral Toxicity (c) | III | 0.7382 | 73.82% |
| Estrogen receptor binding | + | 0.7238 | 72.38% |
| Androgen receptor binding | + | 0.6880 | 68.80% |
| Thyroid receptor binding | - | 0.5546 | 55.46% |
| Glucocorticoid receptor binding | + | 0.6640 | 66.40% |
| Aromatase binding | + | 0.5896 | 58.96% |
| PPAR gamma | + | 0.6715 | 67.15% |
| Honey bee toxicity | - | 0.7841 | 78.41% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.5095 | 50.95% |
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 | 97.85% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.87% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.89% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.69% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.62% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.77% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.49% | 85.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.45% | 96.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.87% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.70% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.78% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.11% | 96.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.44% | 97.14% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.83% | 93.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.67% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.61% | 86.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.60% | 95.89% |
| PubChem | 162843628 |
| LOTUS | LTS0214267 |
| wikiData | Q105329803 |