1-[2,3-Dihydro-6-hydroxy-4,7-dimethoxy-2S-(prop-1-en-2-yl)benzofuran-5-yl]ethanone
| Internal ID | 4230421c-997c-4160-9d39-a96bad73541c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Acetophenones |
| IUPAC Name | 1-[(2S)-6-hydroxy-4,7-dimethoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O5/c1-7(2)10-6-9-13(18-4)11(8(3)16)12(17)15(19-5)14(9)20-10/h10,17H,1,6H2,2-5H3/t10-/m0/s1 |
| InChI Key | QYVDOJKGROAEHP-JTQLQIEISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H18O5 |
| Molecular Weight | 278.30 g/mol |
| Exact Mass | 278.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.49 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEMBL1801769 |
| Q27135955 |
| 1-[2,3-Dihydro-6-hydroxy-4,7-dimethoxy-2S-(prop-1-en-2-yl)benzofuran-5-yl]ethanone |
![2D Structure of 1-[2,3-Dihydro-6-hydroxy-4,7-dimethoxy-2S-(prop-1-en-2-yl)benzofuran-5-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/1-23-dihydro-6-hydroxy-47-dimethoxy-2s-prop-1-en-2-ylbenzofuran-5-ylethanone.jpg "2D Structure of 1-[2,3-Dihydro-6-hydroxy-4,7-dimethoxy-2S-(prop-1-en-2-yl)benzofuran-5-yl]ethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.6534 | 65.34% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5888 | 58.88% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8815 | 88.15% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7687 | 76.87% |
| P-glycoprotein inhibitior | - | 0.8034 | 80.34% |
| P-glycoprotein substrate | - | 0.8857 | 88.57% |
| CYP3A4 substrate | + | 0.5457 | 54.57% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.7912 | 79.12% |
| CYP3A4 inhibition | - | 0.5689 | 56.89% |
| CYP2C9 inhibition | - | 0.8611 | 86.11% |
| CYP2C19 inhibition | + | 0.6403 | 64.03% |
| CYP2D6 inhibition | - | 0.9424 | 94.24% |
| CYP1A2 inhibition | + | 0.8076 | 80.76% |
| CYP2C8 inhibition | - | 0.7831 | 78.31% |
| CYP inhibitory promiscuity | + | 0.5858 | 58.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5809 | 58.09% |
| Eye corrosion | - | 0.9731 | 97.31% |
| Eye irritation | + | 0.8044 | 80.44% |
| Skin irritation | - | 0.6829 | 68.29% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4389 | 43.89% |
| Micronuclear | - | 0.5441 | 54.41% |
| Hepatotoxicity | + | 0.5284 | 52.84% |
| skin sensitisation | - | 0.6406 | 64.06% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6655 | 66.55% |
| Acute Oral Toxicity (c) | II | 0.5392 | 53.92% |
| Estrogen receptor binding | - | 0.5810 | 58.10% |
| Androgen receptor binding | - | 0.7211 | 72.11% |
| Thyroid receptor binding | + | 0.6267 | 62.67% |
| Glucocorticoid receptor binding | - | 0.5460 | 54.60% |
| Aromatase binding | - | 0.7109 | 71.09% |
| PPAR gamma | + | 0.6043 | 60.43% |
| Honey bee toxicity | - | 0.7779 | 77.79% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6855 | 68.55% |
| Fish aquatic toxicity | + | 0.9657 | 96.57% |
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 | 97.72% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.86% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.97% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.99% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.73% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.56% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.74% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53262854 |
| LOTUS | LTS0248934 |
| wikiData | Q27135955 |