6-Hydroxy-3-methyl-3-(4-methylpentyl)-2-benzofuran-1-one
| Internal ID | 1a67c18e-b6c3-4b12-a153-0ca856fbe7fb |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | 6-hydroxy-3-methyl-3-(4-methylpentyl)-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O3/c1-10(2)5-4-8-15(3)13-7-6-11(16)9-12(13)14(17)18-15/h6-7,9-10,16H,4-5,8H2,1-3H3 |
| InChI Key | GPIRSXJJDGTHNR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.60 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.8202 | 82.02% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7329 | 73.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7517 | 75.17% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7838 | 78.38% |
| P-glycoprotein inhibitior | - | 0.9590 | 95.90% |
| P-glycoprotein substrate | - | 0.5249 | 52.49% |
| CYP3A4 substrate | + | 0.5745 | 57.45% |
| CYP2C9 substrate | + | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.7805 | 78.05% |
| CYP3A4 inhibition | - | 0.8478 | 84.78% |
| CYP2C9 inhibition | - | 0.7395 | 73.95% |
| CYP2C19 inhibition | - | 0.7881 | 78.81% |
| CYP2D6 inhibition | - | 0.8852 | 88.52% |
| CYP1A2 inhibition | - | 0.5073 | 50.73% |
| CYP2C8 inhibition | - | 0.7214 | 72.14% |
| CYP inhibitory promiscuity | - | 0.9019 | 90.19% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5856 | 58.56% |
| Eye corrosion | - | 0.9721 | 97.21% |
| Eye irritation | + | 0.6294 | 62.94% |
| Skin irritation | - | 0.6131 | 61.31% |
| Skin corrosion | - | 0.8114 | 81.14% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5272 | 52.72% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | - | 0.5580 | 55.80% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5656 | 56.56% |
| Acute Oral Toxicity (c) | III | 0.7243 | 72.43% |
| Estrogen receptor binding | - | 0.5851 | 58.51% |
| Androgen receptor binding | + | 0.5743 | 57.43% |
| Thyroid receptor binding | + | 0.5806 | 58.06% |
| Glucocorticoid receptor binding | - | 0.5253 | 52.53% |
| Aromatase binding | + | 0.5873 | 58.73% |
| PPAR gamma | - | 0.5519 | 55.19% |
| Honey bee toxicity | - | 0.9046 | 90.46% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9330 | 93.30% |
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 | 98.85% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.68% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.50% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.77% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.13% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.44% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.52% | 90.71% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.53% | 99.35% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.92% | 91.49% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.92% | 93.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.08% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.07% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.03% | 93.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.72% | 99.15% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.07% | 85.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.27% | 99.17% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.44% | 80.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.24% | 90.00% |
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 | 163063664 |
| LOTUS | LTS0255662 |
| wikiData | Q104167363 |