1-(4,7-Dihydroxy-6-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)ethanone
| Internal ID | 1d33d9b8-f428-497c-9931-1a6a5190f5c9 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Acetophenones |
| IUPAC Name | 1-(4,7-dihydroxy-6-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H16O5/c1-6(2)9-5-8-11(16)10(7(3)15)14(18-4)12(17)13(8)19-9/h9,16-17H,1,5H2,2-4H3 |
| InChI Key | FFLURINWYPMYDX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H16O5 |
| Molecular Weight | 264.27 g/mol |
| Exact Mass | 264.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | - | 0.6882 | 68.82% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5981 | 59.81% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.9004 | 90.04% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9061 | 90.61% |
| P-glycoprotein inhibitior | - | 0.8013 | 80.13% |
| P-glycoprotein substrate | - | 0.8717 | 87.17% |
| CYP3A4 substrate | + | 0.5434 | 54.34% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.7912 | 79.12% |
| CYP3A4 inhibition | - | 0.6921 | 69.21% |
| CYP2C9 inhibition | - | 0.6217 | 62.17% |
| CYP2C19 inhibition | + | 0.7422 | 74.22% |
| CYP2D6 inhibition | - | 0.8230 | 82.30% |
| CYP1A2 inhibition | + | 0.8363 | 83.63% |
| CYP2C8 inhibition | - | 0.7893 | 78.93% |
| CYP inhibitory promiscuity | + | 0.7069 | 70.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5853 | 58.53% |
| Eye corrosion | - | 0.9769 | 97.69% |
| Eye irritation | + | 0.8677 | 86.77% |
| Skin irritation | - | 0.7075 | 70.75% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4395 | 43.95% |
| Micronuclear | + | 0.5059 | 50.59% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | - | 0.7225 | 72.25% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5811 | 58.11% |
| Acute Oral Toxicity (c) | II | 0.4794 | 47.94% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.6865 | 68.65% |
| Thyroid receptor binding | - | 0.5123 | 51.23% |
| Glucocorticoid receptor binding | + | 0.5708 | 57.08% |
| Aromatase binding | - | 0.5762 | 57.62% |
| PPAR gamma | + | 0.5654 | 56.54% |
| Honey bee toxicity | - | 0.7714 | 77.14% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6655 | 66.55% |
| Fish aquatic toxicity | + | 0.9715 | 97.15% |
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 | 97.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.29% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.96% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.18% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.55% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.62% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.48% | 94.33% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.19% | 95.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.41% | 99.23% |
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 | 90471510 |
| LOTUS | LTS0147645 |
| wikiData | Q104994542 |