(3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3,5-dimethoxy-2-benzofuran-1-one
| Internal ID | 6dddc2d6-f775-4274-8210-b399bd1b65db |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | (3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3,5-dimethoxy-2-benzofuran-1-one |
| SMILES (Canonical) | CCCCCC1=C(C(=CC(=C1)O)O)OC2=CC(=CC3=C2C(=O)OC3(CCCC)OC)OC |
| SMILES (Isomeric) | CCCCCC1=C(C(=CC(=C1)O)O)OC2=CC(=CC3=C2C(=O)O[C@@]3(CCCC)OC)OC |
| InChI | InChI=1S/C25H32O7/c1-5-7-9-10-16-12-17(26)13-20(27)23(16)31-21-15-18(29-3)14-19-22(21)24(28)32-25(19,30-4)11-8-6-2/h12-15,26-27H,5-11H2,1-4H3/t25-/m1/s1 |
| InChI Key | SIFVKFNQJLVAOD-RUZDIDTESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O7 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 94.40 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.79 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9163 | 91.63% |
| Caco-2 | + | 0.5996 | 59.96% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5911 | 59.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8201 | 82.01% |
| OATP1B3 inhibitior | + | 0.8157 | 81.57% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9734 | 97.34% |
| P-glycoprotein inhibitior | + | 0.8474 | 84.74% |
| P-glycoprotein substrate | - | 0.5770 | 57.70% |
| CYP3A4 substrate | + | 0.6476 | 64.76% |
| CYP2C9 substrate | - | 0.5962 | 59.62% |
| CYP2D6 substrate | - | 0.7992 | 79.92% |
| CYP3A4 inhibition | + | 0.5884 | 58.84% |
| CYP2C9 inhibition | - | 0.6136 | 61.36% |
| CYP2C19 inhibition | - | 0.6152 | 61.52% |
| CYP2D6 inhibition | - | 0.8518 | 85.18% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.8542 | 85.42% |
| CYP inhibitory promiscuity | + | 0.6317 | 63.17% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6046 | 60.46% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.7842 | 78.42% |
| Skin irritation | - | 0.7224 | 72.24% |
| Skin corrosion | - | 0.9241 | 92.41% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6457 | 64.57% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6675 | 66.75% |
| skin sensitisation | - | 0.8805 | 88.05% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7508 | 75.08% |
| Acute Oral Toxicity (c) | III | 0.3454 | 34.54% |
| Estrogen receptor binding | + | 0.7692 | 76.92% |
| Androgen receptor binding | + | 0.6918 | 69.18% |
| Thyroid receptor binding | + | 0.5437 | 54.37% |
| Glucocorticoid receptor binding | + | 0.7989 | 79.89% |
| Aromatase binding | + | 0.6820 | 68.20% |
| PPAR gamma | + | 0.7809 | 78.09% |
| Honey bee toxicity | - | 0.8824 | 88.24% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6961 | 69.61% |
| Fish aquatic toxicity | + | 0.9920 | 99.20% |
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 | 99.39% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 98.34% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.18% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.13% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.01% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.31% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.85% | 94.73% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.70% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.47% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.20% | 93.99% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.07% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.22% | 94.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.41% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.23% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.33% | 96.95% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.32% | 82.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.27% | 98.75% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 83.03% | 96.12% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.52% | 99.23% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.50% | 93.31% |
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 | 162843817 |
| LOTUS | LTS0086007 |
| wikiData | Q105253720 |