4-(Hydroxymethyl)-7-methoxy-6-methyl-3H-2-benzofuran-1-one
| Internal ID | a4b6b377-c1c5-404f-adaf-2301029e7319 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | 4-(hydroxymethyl)-7-methoxy-6-methyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | CC1=CC(=C2COC(=O)C2=C1OC)CO |
| SMILES (Isomeric) | CC1=CC(=C2COC(=O)C2=C1OC)CO |
| InChI | InChI=1S/C11H12O4/c1-6-3-7(4-12)8-5-15-11(13)9(8)10(6)14-2/h3,12H,4-5H2,1-2H3 |
| InChI Key | UDWHIWCQHVZCBO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H12O4 |
| Molecular Weight | 208.21 g/mol |
| Exact Mass | 208.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 3H-2-Benzofuran-1-one, 4-(hydroxymethyl)-7-methoxy-6-methyl- |
| Convolvulol |
| 4-(Hydroxymethyl)-7-methoxy-6-methyl-3H-2-benzofuran-1-one |
| SCHEMBL9727047 |
| DTXSID40162015 |
| 4-(hydroxymethyl)-7-methoxy-6-methyl-1(3 h )-isobenzofuranone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9655 | 96.55% |
| Caco-2 | + | 0.6282 | 62.82% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7128 | 71.28% |
| OATP2B1 inhibitior | - | 0.8538 | 85.38% |
| OATP1B1 inhibitior | + | 0.9608 | 96.08% |
| OATP1B3 inhibitior | + | 0.9672 | 96.72% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9057 | 90.57% |
| P-glycoprotein inhibitior | - | 0.9401 | 94.01% |
| P-glycoprotein substrate | - | 0.9399 | 93.99% |
| CYP3A4 substrate | - | 0.5436 | 54.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8434 | 84.34% |
| CYP3A4 inhibition | - | 0.5298 | 52.98% |
| CYP2C9 inhibition | + | 0.5678 | 56.78% |
| CYP2C19 inhibition | + | 0.6630 | 66.30% |
| CYP2D6 inhibition | - | 0.9073 | 90.73% |
| CYP1A2 inhibition | + | 0.6025 | 60.25% |
| CYP2C8 inhibition | - | 0.9190 | 91.90% |
| CYP inhibitory promiscuity | + | 0.7150 | 71.50% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5911 | 59.11% |
| Eye corrosion | - | 0.9696 | 96.96% |
| Eye irritation | + | 0.9072 | 90.72% |
| Skin irritation | - | 0.7943 | 79.43% |
| Skin corrosion | - | 0.9639 | 96.39% |
| Ames mutagenesis | + | 0.6946 | 69.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6483 | 64.83% |
| Micronuclear | - | 0.5941 | 59.41% |
| Hepatotoxicity | + | 0.6160 | 61.60% |
| skin sensitisation | - | 0.7319 | 73.19% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5947 | 59.47% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6686 | 66.86% |
| Acute Oral Toxicity (c) | III | 0.3903 | 39.03% |
| Estrogen receptor binding | - | 0.7058 | 70.58% |
| Androgen receptor binding | - | 0.5333 | 53.33% |
| Thyroid receptor binding | - | 0.8079 | 80.79% |
| Glucocorticoid receptor binding | - | 0.7900 | 79.00% |
| Aromatase binding | - | 0.7716 | 77.16% |
| PPAR gamma | - | 0.7411 | 74.11% |
| Honey bee toxicity | - | 0.9477 | 94.77% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9032 | 90.32% |
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 | 98.46% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.07% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.48% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.71% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.47% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.89% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.23% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.97% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.49% | 96.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.35% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.72% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.22% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.55% | 94.80% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.47% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.86% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.55% | 99.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.26% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 178651 |
| LOTUS | LTS0009824 |
| wikiData | Q77423618 |