3-Phenyl-1-(4,6,7-trimethoxy-1-benzofuran-5-yl)propan-1-one
| Internal ID | 109148fa-8521-4126-aa97-2f5a049d5627 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Butyrophenones |
| IUPAC Name | 3-phenyl-1-(4,6,7-trimethoxy-1-benzofuran-5-yl)propan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20O5/c1-22-17-14-11-12-25-18(14)20(24-3)19(23-2)16(17)15(21)10-9-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3 |
| InChI Key | AENZNDXAPHOSHW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H20O5 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 57.90 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.27 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.8928 | 89.28% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7594 | 75.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9029 | 90.29% |
| OATP1B3 inhibitior | + | 0.9612 | 96.12% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8357 | 83.57% |
| P-glycoprotein inhibitior | + | 0.8662 | 86.62% |
| P-glycoprotein substrate | - | 0.8364 | 83.64% |
| CYP3A4 substrate | - | 0.5158 | 51.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6898 | 68.98% |
| CYP3A4 inhibition | - | 0.5929 | 59.29% |
| CYP2C9 inhibition | - | 0.5902 | 59.02% |
| CYP2C19 inhibition | + | 0.8494 | 84.94% |
| CYP2D6 inhibition | - | 0.8703 | 87.03% |
| CYP1A2 inhibition | + | 0.9266 | 92.66% |
| CYP2C8 inhibition | + | 0.6800 | 68.00% |
| CYP inhibitory promiscuity | + | 0.8364 | 83.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4951 | 49.51% |
| Eye corrosion | - | 0.9767 | 97.67% |
| Eye irritation | - | 0.7774 | 77.74% |
| Skin irritation | - | 0.8390 | 83.90% |
| Skin corrosion | - | 0.9723 | 97.23% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8718 | 87.18% |
| Micronuclear | - | 0.5582 | 55.82% |
| Hepatotoxicity | + | 0.5159 | 51.59% |
| skin sensitisation | - | 0.8122 | 81.22% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8833 | 88.33% |
| Acute Oral Toxicity (c) | III | 0.4793 | 47.93% |
| Estrogen receptor binding | + | 0.8709 | 87.09% |
| Androgen receptor binding | + | 0.6855 | 68.55% |
| Thyroid receptor binding | - | 0.4920 | 49.20% |
| Glucocorticoid receptor binding | + | 0.7503 | 75.03% |
| Aromatase binding | - | 0.7383 | 73.83% |
| PPAR gamma | + | 0.5528 | 55.28% |
| Honey bee toxicity | - | 0.9284 | 92.84% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6655 | 66.55% |
| Fish aquatic toxicity | + | 0.8660 | 86.60% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.61% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.88% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.81% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.99% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.56% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.32% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.41% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.41% | 90.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.49% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.06% | 94.45% |
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 | 162932437 |
| LOTUS | LTS0025250 |
| wikiData | Q104910242 |