7-hydroxy-3-(1-hydroxy-2-methylbutyl)-4,6-dimethyl-3H-2-benzofuran-1-one
| Internal ID | f53a549a-e558-4a78-9c85-63fc801b8c1b |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | 7-hydroxy-3-(1-hydroxy-2-methylbutyl)-4,6-dimethyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | CCC(C)C(C1C2=C(C(=C(C=C2C)C)O)C(=O)O1)O |
| SMILES (Isomeric) | CCC(C)C(C1C2=C(C(=C(C=C2C)C)O)C(=O)O1)O |
| InChI | InChI=1S/C15H20O4/c1-5-7(2)13(17)14-10-8(3)6-9(4)12(16)11(10)15(18)19-14/h6-7,13-14,16-17H,5H2,1-4H3 |
| InChI Key | LQLDCUDXLOCUIK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | + | 0.7277 | 72.77% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6403 | 64.03% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.7572 | 75.72% |
| OATP1B3 inhibitior | + | 0.8544 | 85.44% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8802 | 88.02% |
| P-glycoprotein inhibitior | - | 0.8683 | 86.83% |
| P-glycoprotein substrate | - | 0.8700 | 87.00% |
| CYP3A4 substrate | - | 0.5434 | 54.34% |
| CYP2C9 substrate | + | 0.6508 | 65.08% |
| CYP2D6 substrate | - | 0.8282 | 82.82% |
| CYP3A4 inhibition | - | 0.8695 | 86.95% |
| CYP2C9 inhibition | - | 0.6071 | 60.71% |
| CYP2C19 inhibition | - | 0.5645 | 56.45% |
| CYP2D6 inhibition | - | 0.9480 | 94.80% |
| CYP1A2 inhibition | + | 0.7862 | 78.62% |
| CYP2C8 inhibition | - | 0.8725 | 87.25% |
| CYP inhibitory promiscuity | - | 0.6714 | 67.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5396 | 53.96% |
| Eye corrosion | - | 0.9709 | 97.09% |
| Eye irritation | - | 0.8585 | 85.85% |
| Skin irritation | - | 0.6828 | 68.28% |
| Skin corrosion | - | 0.9279 | 92.79% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7675 | 76.75% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6073 | 60.73% |
| skin sensitisation | - | 0.6012 | 60.12% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.9025 | 90.25% |
| Acute Oral Toxicity (c) | III | 0.4527 | 45.27% |
| Estrogen receptor binding | - | 0.5570 | 55.70% |
| Androgen receptor binding | + | 0.6447 | 64.47% |
| Thyroid receptor binding | + | 0.5951 | 59.51% |
| Glucocorticoid receptor binding | + | 0.5939 | 59.39% |
| Aromatase binding | - | 0.7420 | 74.20% |
| PPAR gamma | + | 0.5749 | 57.49% |
| Honey bee toxicity | - | 0.9414 | 94.14% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9766 | 97.66% |
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 | 96.08% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.59% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.20% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.64% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.16% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.78% | 85.14% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.83% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.65% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.51% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.38% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.29% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.10% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 78159807 |
| LOTUS | LTS0029599 |
| wikiData | Q104171211 |