(6R)-6-[(1E,3E)-6-hydroxyhexa-1,3-dienyl]-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6H-thieno[3,2-g][2]benzofuran-8-one
| Internal ID | ab5719fc-9eb9-4816-8f52-7e73c5d0437e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (6R)-6-[(1E,3E)-6-hydroxyhexa-1,3-dienyl]-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6H-thieno[3,2-g][2]benzofuran-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H26O10S/c24-6-4-2-1-3-5-13-16-14(32-23-20(29)19(28)18(27)15(10-26)33-23)8-11-7-12(9-25)34-21(11)17(16)22(30)31-13/h1-3,5,7-8,13,15,18-20,23-29H,4,6,9-10H2/b2-1+,5-3+/t13-,15-,18-,19+,20-,23-/m1/s1 |
| InChI Key | OGXKMFMUKVXAKQ-DQIHRKPOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26O10S |
| Molecular Weight | 494.50 g/mol |
| Exact Mass | 494.12466820 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.28 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (6R)-6-[(1E,3E)-6-hydroxyhexa-1,3-dienyl]-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6H-thieno[3,2-g][2]benzofuran-8-one](https://plantaedb.com/storage/docs/compounds/2023/07/465008b0-24b8-11ee-b339-8367eb43de91.jpg "2D Structure of (6R)-6-[(1E,3E)-6-hydroxyhexa-1,3-dienyl]-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6H-thieno[3,2-g][2]benzofuran-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6663 | 66.63% |
| Caco-2 | - | 0.9216 | 92.16% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6013 | 60.13% |
| OATP2B1 inhibitior | - | 0.5670 | 56.70% |
| OATP1B1 inhibitior | + | 0.8366 | 83.66% |
| OATP1B3 inhibitior | + | 0.9126 | 91.26% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7500 | 75.00% |
| P-glycoprotein inhibitior | - | 0.5551 | 55.51% |
| P-glycoprotein substrate | - | 0.7388 | 73.88% |
| CYP3A4 substrate | + | 0.6253 | 62.53% |
| CYP2C9 substrate | - | 0.6129 | 61.29% |
| CYP2D6 substrate | - | 0.8559 | 85.59% |
| CYP3A4 inhibition | - | 0.8389 | 83.89% |
| CYP2C9 inhibition | - | 0.8245 | 82.45% |
| CYP2C19 inhibition | - | 0.5845 | 58.45% |
| CYP2D6 inhibition | - | 0.7308 | 73.08% |
| CYP1A2 inhibition | - | 0.7129 | 71.29% |
| CYP2C8 inhibition | + | 0.5367 | 53.67% |
| CYP inhibitory promiscuity | - | 0.5952 | 59.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5840 | 58.40% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9241 | 92.41% |
| Skin irritation | - | 0.7948 | 79.48% |
| Skin corrosion | - | 0.9417 | 94.17% |
| Ames mutagenesis | + | 0.5345 | 53.45% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6777 | 67.77% |
| Micronuclear | + | 0.5133 | 51.33% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7958 | 79.58% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4500 | 45.00% |
| Acute Oral Toxicity (c) | III | 0.5920 | 59.20% |
| Estrogen receptor binding | + | 0.6808 | 68.08% |
| Androgen receptor binding | + | 0.6843 | 68.43% |
| Thyroid receptor binding | - | 0.5687 | 56.87% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.5873 | 58.73% |
| PPAR gamma | + | 0.5962 | 59.62% |
| Honey bee toxicity | - | 0.7305 | 73.05% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9056 | 90.56% |
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 | 98.15% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.82% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.80% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.70% | 97.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.02% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.41% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.37% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.93% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.56% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.67% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.56% | 92.62% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.25% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.09% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.03% | 93.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.34% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.30% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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