Ascolactone A
| Internal ID | 3875a36f-150c-4436-b314-38428d804105 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Phthalic acid and derivatives > M-phthalic acid and derivatives |
| IUPAC Name | (1R)-4,6-dihydroxy-1-methyl-1-[(2R)-2-methylbutanoyl]-3-oxo-2-benzofuran-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O7/c1-4-6(2)12(18)15(3)7-5-8(16)10(13(19)20)11(17)9(7)14(21)22-15/h5-6,16-17H,4H2,1-3H3,(H,19,20)/t6-,15-/m1/s1 |
| InChI Key | FCHMCBIMXYENLT-NPMWZIQKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H16O7 |
| Molecular Weight | 308.28 g/mol |
| Exact Mass | 308.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 1.80 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| (1R)-4,6-Dihydroxy-1-methyl-1-((2R)-2-methylbutanoyl)-3-oxo-1,3-dihydro-2-benzofuran-5-carboxylate |
| (1R)-4,6-dihydroxy-1-methyl-1-((2R)-2-methylbutanoyl)-3-oxo-2-benzofuran-5-carboxylic acid |
| (1R)-4,6-Dihydroxy-1-methyl-1-[(2R)-2-methylbutanoyl]-3-oxo-1,3-dihydro-2-benzofuran-5-carboxylate |
| (1R)-4,6-dihydroxy-1-methyl-1-[(2R)-2-methylbutanoyl]-3-oxo-2-benzofuran-5-carboxylic acid |
| RefChem:114460 |
| CHEBI:203295 |
| (1R)-4,6-dihydroxy-1-methyl-1-[(2R)-2-methylbutanoyl]-3-oxo-2-benzouran-5-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9453 | 94.53% |
| Caco-2 | + | 0.5572 | 55.72% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5818 | 58.18% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.7571 | 75.71% |
| OATP1B3 inhibitior | + | 0.8790 | 87.90% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8165 | 81.65% |
| P-glycoprotein inhibitior | - | 0.8833 | 88.33% |
| P-glycoprotein substrate | - | 0.8405 | 84.05% |
| CYP3A4 substrate | - | 0.5464 | 54.64% |
| CYP2C9 substrate | + | 0.6586 | 65.86% |
| CYP2D6 substrate | - | 0.8780 | 87.80% |
| CYP3A4 inhibition | - | 0.8429 | 84.29% |
| CYP2C9 inhibition | - | 0.6699 | 66.99% |
| CYP2C19 inhibition | - | 0.8370 | 83.70% |
| CYP2D6 inhibition | - | 0.9548 | 95.48% |
| CYP1A2 inhibition | + | 0.5488 | 54.88% |
| CYP2C8 inhibition | - | 0.5987 | 59.87% |
| CYP inhibitory promiscuity | - | 0.7140 | 71.40% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.5450 | 54.50% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.6503 | 65.03% |
| Skin irritation | - | 0.6634 | 66.34% |
| Skin corrosion | - | 0.8692 | 86.92% |
| Ames mutagenesis | - | 0.6937 | 69.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5239 | 52.39% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.5216 | 52.16% |
| skin sensitisation | - | 0.6602 | 66.02% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7243 | 72.43% |
| Acute Oral Toxicity (c) | III | 0.5348 | 53.48% |
| Estrogen receptor binding | + | 0.7816 | 78.16% |
| Androgen receptor binding | + | 0.6751 | 67.51% |
| Thyroid receptor binding | - | 0.5964 | 59.64% |
| Glucocorticoid receptor binding | + | 0.5402 | 54.02% |
| Aromatase binding | + | 0.5776 | 57.76% |
| PPAR gamma | + | 0.5672 | 56.72% |
| Honey bee toxicity | - | 0.9693 | 96.93% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9777 | 97.77% |
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 | 98.31% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.15% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.30% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.10% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.99% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.57% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.97% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.85% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.29% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.11% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.29% | 93.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.66% | 94.42% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.05% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11565785 |
| LOTUS | LTS0204661 |
| wikiData | Q77376724 |