7-Hydroxyphthalide
| Internal ID | b7170e37-4040-47c1-ab65-73d84991f7b3 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | 7-hydroxy-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H6O3/c9-6-3-1-2-5-4-11-8(10)7(5)6/h1-3,9H,4H2 |
| InChI Key | PTWPWUVEQZXOFJ-UHFFFAOYSA-N |
| Popularity | 14 references in papers |
| Molecular Formula | C8H6O3 |
| Molecular Weight | 150.13 g/mol |
| Exact Mass | 150.031694049 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.06 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 7-hydroxyphthalide |
| 3956-91-0 |
| 7-HYDROXY-3H-2-BENZOFURAN-1-ONE |
| 7-hydroxy-1(3h)-isobenzofuranone |
| SCHEMBL7001855 |
| DTXSID20473979 |
| CS-0343317 |
| A918617 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.8287 | 82.87% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7151 | 71.51% |
| OATP2B1 inhibitior | - | 0.8661 | 86.61% |
| OATP1B1 inhibitior | + | 0.9710 | 97.10% |
| OATP1B3 inhibitior | + | 0.9700 | 97.00% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9370 | 93.70% |
| P-glycoprotein inhibitior | - | 0.9886 | 98.86% |
| P-glycoprotein substrate | - | 0.9685 | 96.85% |
| CYP3A4 substrate | - | 0.6606 | 66.06% |
| CYP2C9 substrate | - | 0.5852 | 58.52% |
| CYP2D6 substrate | - | 0.8572 | 85.72% |
| CYP3A4 inhibition | - | 0.9604 | 96.04% |
| CYP2C9 inhibition | - | 0.7476 | 74.76% |
| CYP2C19 inhibition | - | 0.7477 | 74.77% |
| CYP2D6 inhibition | - | 0.9154 | 91.54% |
| CYP1A2 inhibition | + | 0.7526 | 75.26% |
| CYP2C8 inhibition | - | 0.9857 | 98.57% |
| CYP inhibitory promiscuity | - | 0.8316 | 83.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5262 | 52.62% |
| Eye corrosion | - | 0.8061 | 80.61% |
| Eye irritation | + | 0.9959 | 99.59% |
| Skin irritation | + | 0.6790 | 67.90% |
| Skin corrosion | - | 0.9552 | 95.52% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8478 | 84.78% |
| Micronuclear | + | 0.5955 | 59.55% |
| Hepatotoxicity | + | 0.8625 | 86.25% |
| skin sensitisation | - | 0.6478 | 64.78% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6522 | 65.22% |
| Acute Oral Toxicity (c) | III | 0.3334 | 33.34% |
| Estrogen receptor binding | - | 0.8425 | 84.25% |
| Androgen receptor binding | - | 0.4819 | 48.19% |
| Thyroid receptor binding | - | 0.7860 | 78.60% |
| Glucocorticoid receptor binding | - | 0.9363 | 93.63% |
| Aromatase binding | - | 0.8184 | 81.84% |
| PPAR gamma | - | 0.5996 | 59.96% |
| Honey bee toxicity | - | 0.9687 | 96.87% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8116 | 81.16% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.94% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.93% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.54% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.70% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.15% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.74% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.57% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.47% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.95% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.89% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.49% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.35% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11829616 |
| LOTUS | LTS0153831 |
| wikiData | Q75057987 |