1-(1,3-Dihydro-4-hydroxy-1-isobenzofuran
| Internal ID | 99cb0a57-4e85-421d-a648-15f76f524a67 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans |
| IUPAC Name | 1-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)butane-2,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H16O4/c1-7(13)11(15)5-12-8-3-2-4-10(14)9(8)6-16-12/h2-4,7,11-15H,5-6H2,1H3 |
| InChI Key | VWNBIHJYLBWFKS-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C12H16O4 |
| Molecular Weight | 224.25 g/mol |
| Exact Mass | 224.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEMBL449559 |
| AKOS040739650 |
| 1-(1,3-Dihydro-4-hydroxy-1-isobenzofuran |
| InChI=1/C12H16O4/c1-7(13)11(15)5-12-8-3-2-4-10(14)9(8)6-16-12/h2-4,7,11-15H,5-6H2,1H |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | - | 0.6386 | 63.86% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7340 | 73.40% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9467 | 94.67% |
| OATP1B3 inhibitior | + | 0.9654 | 96.54% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9584 | 95.84% |
| P-glycoprotein inhibitior | - | 0.9836 | 98.36% |
| P-glycoprotein substrate | - | 0.7029 | 70.29% |
| CYP3A4 substrate | - | 0.5385 | 53.85% |
| CYP2C9 substrate | - | 0.7790 | 77.90% |
| CYP2D6 substrate | + | 0.4134 | 41.34% |
| CYP3A4 inhibition | - | 0.9439 | 94.39% |
| CYP2C9 inhibition | - | 0.8734 | 87.34% |
| CYP2C19 inhibition | - | 0.7558 | 75.58% |
| CYP2D6 inhibition | - | 0.9197 | 91.97% |
| CYP1A2 inhibition | + | 0.5871 | 58.71% |
| CYP2C8 inhibition | - | 0.7545 | 75.45% |
| CYP inhibitory promiscuity | - | 0.8851 | 88.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5419 | 54.19% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9711 | 97.11% |
| Skin irritation | - | 0.6918 | 69.18% |
| Skin corrosion | - | 0.9424 | 94.24% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5904 | 59.04% |
| Micronuclear | - | 0.6482 | 64.82% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.6636 | 66.36% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7154 | 71.54% |
| Acute Oral Toxicity (c) | III | 0.6835 | 68.35% |
| Estrogen receptor binding | - | 0.7598 | 75.98% |
| Androgen receptor binding | - | 0.7334 | 73.34% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5725 | 57.25% |
| Aromatase binding | - | 0.8652 | 86.52% |
| PPAR gamma | - | 0.5305 | 53.05% |
| Honey bee toxicity | - | 0.9558 | 95.58% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.8767 | 87.67% |
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 | 97.60% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.14% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.97% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.06% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.67% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.62% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.18% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.14% | 95.93% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.33% | 83.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.55% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.51% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.72% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.42% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.04% | 99.15% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.91% | 93.31% |
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 | 14035462 |
| LOTUS | LTS0248272 |
| wikiData | Q75058404 |