Dihydroallovisnaginone
| Internal ID | 8798ad51-8409-474f-856e-6d748c5d8df1 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Acetophenones |
| IUPAC Name | 1-(4-hydroxy-6-methoxy-2,3-dihydro-1-benzofuran-5-yl)ethanone |
| SMILES (Canonical) | CC(=O)C1=C(C=C2C(=C1O)CCO2)OC |
| SMILES (Isomeric) | CC(=O)C1=C(C=C2C(=C1O)CCO2)OC |
| InChI | InChI=1S/C11H12O4/c1-6(12)10-9(14-2)5-8-7(11(10)13)3-4-15-8/h5,13H,3-4H2,1-2H3 |
| InChI Key | XXEZYGJTPZLGFF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H12O4 |
| Molecular Weight | 208.21 g/mol |
| Exact Mass | 208.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| RefChem:133714 |
| 1-(4-hydroxy-6-methoxy-2,3-dihydro-1-benzofuran-5-yl)ethanone |
| CHEBI:214573 |
| 1-(4-hydroxy-6-methoxy-2,3-dihydro-1-benzouran-5-yl)ethanone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | + | 0.6919 | 69.19% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8547 | 85.47% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.9393 | 93.93% |
| OATP1B3 inhibitior | + | 0.9750 | 97.50% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8586 | 85.86% |
| P-glycoprotein inhibitior | - | 0.9002 | 90.02% |
| P-glycoprotein substrate | - | 0.9036 | 90.36% |
| CYP3A4 substrate | - | 0.5224 | 52.24% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.7747 | 77.47% |
| CYP3A4 inhibition | - | 0.8251 | 82.51% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.6460 | 64.60% |
| CYP2D6 inhibition | - | 0.8862 | 88.62% |
| CYP1A2 inhibition | + | 0.8901 | 89.01% |
| CYP2C8 inhibition | - | 0.7014 | 70.14% |
| CYP inhibitory promiscuity | - | 0.6600 | 66.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5950 | 59.50% |
| Eye corrosion | - | 0.9599 | 95.99% |
| Eye irritation | + | 0.7802 | 78.02% |
| Skin irritation | - | 0.7732 | 77.32% |
| Skin corrosion | - | 0.9477 | 94.77% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5431 | 54.31% |
| Micronuclear | - | 0.6641 | 66.41% |
| Hepatotoxicity | - | 0.5091 | 50.91% |
| skin sensitisation | - | 0.8005 | 80.05% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6725 | 67.25% |
| Acute Oral Toxicity (c) | III | 0.4167 | 41.67% |
| Estrogen receptor binding | - | 0.6388 | 63.88% |
| Androgen receptor binding | - | 0.5482 | 54.82% |
| Thyroid receptor binding | - | 0.6983 | 69.83% |
| Glucocorticoid receptor binding | - | 0.7208 | 72.08% |
| Aromatase binding | - | 0.7009 | 70.09% |
| PPAR gamma | - | 0.6414 | 64.14% |
| Honey bee toxicity | - | 0.8986 | 89.86% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7404 | 74.04% |
| Fish aquatic toxicity | - | 0.4378 | 43.78% |
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 | 98.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.56% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.83% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.02% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.53% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.55% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.76% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.91% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.47% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.44% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.17% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.50% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 130032395 |
| LOTUS | LTS0272025 |
| wikiData | Q104201421 |