6-hydroxy-4-methoxy-3-(4-oxo-6-prop-1-enylpyran-3-yl)-3H-2-benzofuran-1-one
| Internal ID | 66dd8bff-7bac-4ebd-9a32-7031f857b3bc |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | 6-hydroxy-4-methoxy-3-(4-oxo-6-prop-1-enylpyran-3-yl)-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H14O6/c1-3-4-10-7-13(19)12(8-22-10)16-15-11(17(20)23-16)5-9(18)6-14(15)21-2/h3-8,16,18H,1-2H3 |
| InChI Key | NVHLCBWXUVVGMN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H14O6 |
| Molecular Weight | 314.29 g/mol |
| Exact Mass | 314.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | - | 0.5638 | 56.38% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8224 | 82.24% |
| OATP2B1 inhibitior | - | 0.7296 | 72.96% |
| OATP1B1 inhibitior | + | 0.8153 | 81.53% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6448 | 64.48% |
| P-glycoprotein inhibitior | - | 0.5302 | 53.02% |
| P-glycoprotein substrate | - | 0.6829 | 68.29% |
| CYP3A4 substrate | + | 0.6216 | 62.16% |
| CYP2C9 substrate | - | 0.5903 | 59.03% |
| CYP2D6 substrate | - | 0.8618 | 86.18% |
| CYP3A4 inhibition | + | 0.5297 | 52.97% |
| CYP2C9 inhibition | + | 0.8641 | 86.41% |
| CYP2C19 inhibition | + | 0.6477 | 64.77% |
| CYP2D6 inhibition | - | 0.7560 | 75.60% |
| CYP1A2 inhibition | - | 0.5794 | 57.94% |
| CYP2C8 inhibition | + | 0.5889 | 58.89% |
| CYP inhibitory promiscuity | + | 0.7062 | 70.62% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.7462 | 74.62% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.8187 | 81.87% |
| Skin irritation | - | 0.7439 | 74.39% |
| Skin corrosion | - | 0.9630 | 96.30% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4932 | 49.32% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8626 | 86.26% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6332 | 63.32% |
| Acute Oral Toxicity (c) | II | 0.5791 | 57.91% |
| Estrogen receptor binding | + | 0.5838 | 58.38% |
| Androgen receptor binding | + | 0.7116 | 71.16% |
| Thyroid receptor binding | - | 0.6251 | 62.51% |
| Glucocorticoid receptor binding | + | 0.6095 | 60.95% |
| Aromatase binding | - | 0.5352 | 53.52% |
| PPAR gamma | + | 0.6202 | 62.02% |
| Honey bee toxicity | - | 0.7410 | 74.10% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 | 97.90% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.50% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.09% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.62% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.23% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.13% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.13% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.46% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.99% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.46% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.14% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.38% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163009460 |
| LOTUS | LTS0123100 |
| wikiData | Q104180055 |