5,7-dihydroxy-3-(1-hydroxyethyl)-6-methyl-3H-2-benzofuran-1-one
| Internal ID | f176874d-57e8-4d7e-9aad-0cb4b9f8b288 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 5,7-dihydroxy-3-(1-hydroxyethyl)-6-methyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12O5/c1-4-7(13)3-6-8(9(4)14)11(15)16-10(6)5(2)12/h3,5,10,12-14H,1-2H3 |
| InChI Key | GRSVIXWYIHCOGF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H12O5 |
| Molecular Weight | 224.21 g/mol |
| Exact Mass | 224.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.00 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9598 | 95.98% |
| Caco-2 | - | 0.6448 | 64.48% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6443 | 64.43% |
| OATP2B1 inhibitior | - | 0.8630 | 86.30% |
| OATP1B1 inhibitior | + | 0.8509 | 85.09% |
| OATP1B3 inhibitior | + | 0.8393 | 83.93% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9743 | 97.43% |
| P-glycoprotein inhibitior | - | 0.9376 | 93.76% |
| P-glycoprotein substrate | - | 0.8959 | 89.59% |
| CYP3A4 substrate | - | 0.5312 | 53.12% |
| CYP2C9 substrate | - | 0.5744 | 57.44% |
| CYP2D6 substrate | - | 0.8502 | 85.02% |
| CYP3A4 inhibition | - | 0.7239 | 72.39% |
| CYP2C9 inhibition | - | 0.7578 | 75.78% |
| CYP2C19 inhibition | - | 0.7693 | 76.93% |
| CYP2D6 inhibition | - | 0.9340 | 93.40% |
| CYP1A2 inhibition | + | 0.7026 | 70.26% |
| CYP2C8 inhibition | - | 0.9390 | 93.90% |
| CYP inhibitory promiscuity | - | 0.5707 | 57.07% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5988 | 59.88% |
| Eye corrosion | - | 0.9256 | 92.56% |
| Eye irritation | - | 0.6550 | 65.50% |
| Skin irritation | + | 0.5335 | 53.35% |
| Skin corrosion | - | 0.9142 | 91.42% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7827 | 78.27% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5935 | 59.35% |
| skin sensitisation | - | 0.6002 | 60.02% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8591 | 85.91% |
| Acute Oral Toxicity (c) | III | 0.4818 | 48.18% |
| Estrogen receptor binding | - | 0.6383 | 63.83% |
| Androgen receptor binding | + | 0.5444 | 54.44% |
| Thyroid receptor binding | + | 0.5391 | 53.91% |
| Glucocorticoid receptor binding | - | 0.4759 | 47.59% |
| Aromatase binding | - | 0.7916 | 79.16% |
| PPAR gamma | - | 0.5619 | 56.19% |
| Honey bee toxicity | - | 0.9010 | 90.10% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9053 | 90.53% |
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 | 96.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.42% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.32% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.74% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.71% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.44% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.85% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.92% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.72% | 90.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.90% | 83.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.86% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.59% | 93.03% |
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| PubChem | 56677454 |
| LOTUS | LTS0201446 |
| wikiData | Q104167428 |