2,6-diacetyl-4a-ethoxy-1,7,9-trihydroxy-8,9b-dimethyl-4H-dibenzofuran-3-one
| Internal ID | 0779857d-5ba0-49bf-9148-e1d35c8787e0 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Acetophenones |
| IUPAC Name | 2,6-diacetyl-4a-ethoxy-1,7,9-trihydroxy-8,9b-dimethyl-4H-dibenzofuran-3-one |
| SMILES (Canonical) | CCOC12CC(=O)C(=C(C1(C3=C(C(=C(C(=C3O2)C(=O)C)O)C)O)C)O)C(=O)C |
| SMILES (Isomeric) | CCOC12CC(=O)C(=C(C1(C3=C(C(=C(C(=C3O2)C(=O)C)O)C)O)C)O)C(=O)C |
| InChI | InChI=1S/C20H22O8/c1-6-27-20-7-11(23)12(9(3)21)18(26)19(20,5)14-16(25)8(2)15(24)13(10(4)22)17(14)28-20/h24-26H,6-7H2,1-5H3 |
| InChI Key | MYUPPPVXZSAJQS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O8 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9858 | 98.58% |
| Caco-2 | + | 0.5128 | 51.28% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7803 | 78.03% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.7390 | 73.90% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.7666 | 76.66% |
| P-glycoprotein substrate | - | 0.6635 | 66.35% |
| CYP3A4 substrate | + | 0.6400 | 64.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8598 | 85.98% |
| CYP3A4 inhibition | - | 0.6380 | 63.80% |
| CYP2C9 inhibition | + | 0.5295 | 52.95% |
| CYP2C19 inhibition | - | 0.5436 | 54.36% |
| CYP2D6 inhibition | - | 0.9139 | 91.39% |
| CYP1A2 inhibition | + | 0.6611 | 66.11% |
| CYP2C8 inhibition | - | 0.6318 | 63.18% |
| CYP inhibitory promiscuity | + | 0.8434 | 84.34% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5474 | 54.74% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | + | 0.7163 | 71.63% |
| Skin irritation | - | 0.6919 | 69.19% |
| Skin corrosion | - | 0.9422 | 94.22% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5754 | 57.54% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5181 | 51.81% |
| skin sensitisation | - | 0.7844 | 78.44% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5968 | 59.68% |
| Acute Oral Toxicity (c) | III | 0.5018 | 50.18% |
| Estrogen receptor binding | + | 0.8806 | 88.06% |
| Androgen receptor binding | + | 0.6004 | 60.04% |
| Thyroid receptor binding | - | 0.5651 | 56.51% |
| Glucocorticoid receptor binding | + | 0.6255 | 62.55% |
| Aromatase binding | + | 0.5646 | 56.46% |
| PPAR gamma | + | 0.6650 | 66.50% |
| Honey bee toxicity | - | 0.8457 | 84.57% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6050 | 60.50% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.56% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.25% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.39% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.89% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.47% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.91% | 85.30% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.85% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.81% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.75% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.97% | 99.23% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.44% | 99.35% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.49% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.42% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.23% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162816082 |
| LOTUS | LTS0045324 |
| wikiData | Q104172183 |