(3R)-3-ethoxy-4-(hydroxymethyl)-7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one
| Internal ID | 8749e0f7-2259-4952-8630-556c81dc8251 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | (3R)-3-ethoxy-4-(hydroxymethyl)-7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one |
| SMILES (Canonical) | CCOC1C2=C(C(=C(C(=C2C(=O)O1)OC)C)OCC=C(C)C)CO |
| SMILES (Isomeric) | CCO[C@H]1C2=C(C(=C(C(=C2C(=O)O1)OC)C)OCC=C(C)C)CO |
| InChI | InChI=1S/C18H24O6/c1-6-22-18-13-12(9-19)15(23-8-7-10(2)3)11(4)16(21-5)14(13)17(20)24-18/h7,18-19H,6,8-9H2,1-5H3/t18-/m1/s1 |
| InChI Key | HHXZAHHJCLOTRU-GOSISDBHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24O6 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.8428 | 84.28% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7312 | 73.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8564 | 85.64% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7199 | 71.99% |
| P-glycoprotein inhibitior | - | 0.4791 | 47.91% |
| P-glycoprotein substrate | - | 0.7371 | 73.71% |
| CYP3A4 substrate | + | 0.5923 | 59.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8520 | 85.20% |
| CYP3A4 inhibition | - | 0.6364 | 63.64% |
| CYP2C9 inhibition | + | 0.5575 | 55.75% |
| CYP2C19 inhibition | + | 0.7829 | 78.29% |
| CYP2D6 inhibition | - | 0.8860 | 88.60% |
| CYP1A2 inhibition | + | 0.8209 | 82.09% |
| CYP2C8 inhibition | - | 0.7152 | 71.52% |
| CYP inhibitory promiscuity | + | 0.6933 | 69.33% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6551 | 65.51% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.7899 | 78.99% |
| Skin corrosion | - | 0.9623 | 96.23% |
| Ames mutagenesis | + | 0.5546 | 55.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5252 | 52.52% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6481 | 64.81% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5583 | 55.83% |
| Acute Oral Toxicity (c) | III | 0.5408 | 54.08% |
| Estrogen receptor binding | + | 0.7969 | 79.69% |
| Androgen receptor binding | - | 0.5728 | 57.28% |
| Thyroid receptor binding | + | 0.6303 | 63.03% |
| Glucocorticoid receptor binding | + | 0.7815 | 78.15% |
| Aromatase binding | + | 0.5936 | 59.36% |
| PPAR gamma | + | 0.7929 | 79.29% |
| Honey bee toxicity | - | 0.8013 | 80.13% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 |
|---|---|---|---|---|
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.33% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.85% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.11% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.20% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.28% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.20% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.60% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.22% | 86.92% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.14% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.79% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.15% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163049561 |
| LOTUS | LTS0269045 |
| wikiData | Q105028660 |