(6R)-3-[(R)-hydroxy(phenyl)methyl]-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-4H-1-benzofuran-2-one
| Internal ID | a24a056a-db0f-43ee-8f82-10ed8bb00fc0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (6R)-3-[(R)-hydroxy(phenyl)methyl]-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-4H-1-benzofuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24O9/c22-9-14-17(24)18(25)19(26)21(30-14)28-11-6-7-12-13(8-11)29-20(27)15(12)16(23)10-4-2-1-3-5-10/h1-5,8,11,14,16-19,21-26H,6-7,9H2/t11-,14-,16-,17+,18+,19-,21+/m1/s1 |
| InChI Key | OYGWXJKSVNAKMS-FAEDXBLOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O9 |
| Molecular Weight | 420.40 g/mol |
| Exact Mass | 420.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -0.56 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (6R)-3-[(R)-hydroxy(phenyl)methyl]-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-4H-1-benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/57776a10-860d-11ee-a84d-99111ad6f484.jpg "2D Structure of (6R)-3-[(R)-hydroxy(phenyl)methyl]-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-4H-1-benzofuran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7300 | 73.00% |
| Caco-2 | - | 0.8778 | 87.78% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8025 | 80.25% |
| OATP2B1 inhibitior | - | 0.8442 | 84.42% |
| OATP1B1 inhibitior | + | 0.8993 | 89.93% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6906 | 69.06% |
| P-glycoprotein inhibitior | - | 0.7029 | 70.29% |
| P-glycoprotein substrate | - | 0.9044 | 90.44% |
| CYP3A4 substrate | + | 0.5707 | 57.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8569 | 85.69% |
| CYP3A4 inhibition | - | 0.8846 | 88.46% |
| CYP2C9 inhibition | - | 0.7945 | 79.45% |
| CYP2C19 inhibition | - | 0.7573 | 75.73% |
| CYP2D6 inhibition | - | 0.7911 | 79.11% |
| CYP1A2 inhibition | - | 0.7185 | 71.85% |
| CYP2C8 inhibition | - | 0.7495 | 74.95% |
| CYP inhibitory promiscuity | - | 0.6131 | 61.31% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6097 | 60.97% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9495 | 94.95% |
| Skin irritation | - | 0.7639 | 76.39% |
| Skin corrosion | - | 0.9484 | 94.84% |
| Ames mutagenesis | - | 0.6624 | 66.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3890 | 38.90% |
| Micronuclear | - | 0.6741 | 67.41% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8420 | 84.20% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8805 | 88.05% |
| Acute Oral Toxicity (c) | III | 0.4734 | 47.34% |
| Estrogen receptor binding | + | 0.6878 | 68.78% |
| Androgen receptor binding | - | 0.5132 | 51.32% |
| Thyroid receptor binding | - | 0.4918 | 49.18% |
| Glucocorticoid receptor binding | - | 0.6179 | 61.79% |
| Aromatase binding | + | 0.6496 | 64.96% |
| PPAR gamma | + | 0.7169 | 71.69% |
| Honey bee toxicity | - | 0.7232 | 72.32% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7458 | 74.58% |
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 | 98.06% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.59% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.60% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.94% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.29% | 97.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.31% | 94.23% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.02% | 95.83% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.67% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.28% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.85% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.36% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.89% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.35% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.09% | 89.00% |
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.
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| There are no matching plants. |
| PubChem | 163066799 |
| LOTUS | LTS0086312 |
| wikiData | Q105203197 |