1(3H)-Isobenzofuranone, 3-butyl-7-hydroxy-, (3S)-
| Internal ID | cfe72654-7a86-4c96-87b7-73d191b0aa04 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | (3S)-3-butyl-7-hydroxy-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-6,10,13H,2-3,7H2,1H3/t10-/m0/s1 |
| InChI Key | UWGOKYNWVHSOJQ-JTQLQIEISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H14O3 |
| Molecular Weight | 206.24 g/mol |
| Exact Mass | 206.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.79 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| (S)-3-Butyl-7-hydroxyisobenzofuran-1(3H)-one |
| 1(3H)-Isobenzofuranone, 3-butyl-7-hydroxy-, (3S)- |
| SCHEMBL11967646 |
| (-)-3-butyl-7-hydroxyphthalide |
| DTXSID90462638 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8759 | 87.59% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Plasma membrane | 0.5191 | 51.91% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8501 | 85.01% |
| OATP1B3 inhibitior | + | 0.9662 | 96.62% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9480 | 94.80% |
| P-glycoprotein inhibitior | - | 0.9784 | 97.84% |
| P-glycoprotein substrate | - | 0.7969 | 79.69% |
| CYP3A4 substrate | - | 0.5247 | 52.47% |
| CYP2C9 substrate | + | 0.6458 | 64.58% |
| CYP2D6 substrate | - | 0.8473 | 84.73% |
| CYP3A4 inhibition | - | 0.9210 | 92.10% |
| CYP2C9 inhibition | - | 0.7606 | 76.06% |
| CYP2C19 inhibition | + | 0.5612 | 56.12% |
| CYP2D6 inhibition | - | 0.9395 | 93.95% |
| CYP1A2 inhibition | + | 0.7232 | 72.32% |
| CYP2C8 inhibition | - | 0.6142 | 61.42% |
| CYP inhibitory promiscuity | - | 0.8430 | 84.30% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5307 | 53.07% |
| Eye corrosion | - | 0.9146 | 91.46% |
| Eye irritation | + | 0.6560 | 65.60% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8367 | 83.67% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7085 | 70.85% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6718 | 67.18% |
| skin sensitisation | + | 0.4899 | 48.99% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7182 | 71.82% |
| Acute Oral Toxicity (c) | III | 0.6644 | 66.44% |
| Estrogen receptor binding | - | 0.5199 | 51.99% |
| Androgen receptor binding | - | 0.5105 | 51.05% |
| Thyroid receptor binding | + | 0.5776 | 57.76% |
| Glucocorticoid receptor binding | - | 0.6057 | 60.57% |
| Aromatase binding | - | 0.8504 | 85.04% |
| PPAR gamma | + | 0.7299 | 72.99% |
| Honey bee toxicity | - | 0.9866 | 98.66% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9102 | 91.02% |
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 | 97.92% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.27% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.96% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.51% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.01% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.74% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.31% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.63% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.10% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.04% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.23% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.20% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.73% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11333214 |
| LOTUS | LTS0111323 |
| wikiData | Q82287199 |