(3S)-3-acetyl-5,7-dihydroxy-3H-2-benzofuran-1-one
| Internal ID | afbef7d8-6b1d-4ef0-bcc3-602c505c4f09 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (3S)-3-acetyl-5,7-dihydroxy-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H8O5/c1-4(11)9-6-2-5(12)3-7(13)8(6)10(14)15-9/h2-3,9,12-13H,1H3/t9-/m1/s1 |
| InChI Key | KLBSSFLIZVTENH-SECBINFHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H8O5 |
| Molecular Weight | 208.17 g/mol |
| Exact Mass | 208.03717335 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.90 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9536 | 95.36% |
| Caco-2 | - | 0.7425 | 74.25% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6704 | 67.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8885 | 88.85% |
| OATP1B3 inhibitior | + | 0.9086 | 90.86% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9644 | 96.44% |
| P-glycoprotein inhibitior | - | 0.9366 | 93.66% |
| P-glycoprotein substrate | - | 0.9710 | 97.10% |
| CYP3A4 substrate | - | 0.5598 | 55.98% |
| CYP2C9 substrate | + | 0.7996 | 79.96% |
| CYP2D6 substrate | - | 0.8797 | 87.97% |
| CYP3A4 inhibition | - | 0.8761 | 87.61% |
| CYP2C9 inhibition | - | 0.6283 | 62.83% |
| CYP2C19 inhibition | - | 0.8495 | 84.95% |
| CYP2D6 inhibition | - | 0.9509 | 95.09% |
| CYP1A2 inhibition | + | 0.5478 | 54.78% |
| CYP2C8 inhibition | - | 0.8127 | 81.27% |
| CYP inhibitory promiscuity | - | 0.8301 | 83.01% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9462 | 94.62% |
| Carcinogenicity (trinary) | Non-required | 0.5879 | 58.79% |
| Eye corrosion | - | 0.9153 | 91.53% |
| Eye irritation | + | 0.9339 | 93.39% |
| Skin irritation | + | 0.5580 | 55.80% |
| Skin corrosion | - | 0.8849 | 88.49% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7144 | 71.44% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.7095 | 70.95% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6798 | 67.98% |
| Acute Oral Toxicity (c) | III | 0.5820 | 58.20% |
| Estrogen receptor binding | + | 0.6797 | 67.97% |
| Androgen receptor binding | + | 0.6312 | 63.12% |
| Thyroid receptor binding | - | 0.7074 | 70.74% |
| Glucocorticoid receptor binding | - | 0.6023 | 60.23% |
| Aromatase binding | - | 0.7626 | 76.26% |
| PPAR gamma | - | 0.5547 | 55.47% |
| Honey bee toxicity | - | 0.9136 | 91.36% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8612 | 86.12% |
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 | 98.66% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.78% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.92% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.47% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.38% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.73% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.82% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.43% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.20% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.87% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.99% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.48% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5324637 |
| LOTUS | LTS0229914 |
| wikiData | Q105142525 |