3-(butan-2-yl)-8-hydroxy-4-methyl-6-oxo-6H-isochromene-7-carboxylic acid
| Internal ID | 11ab1a94-0827-4ff0-97bb-f2dadffa7aaf |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives |
| IUPAC Name | 3-butan-2-yl-8-hydroxy-4-methyl-6-oxoisochromene-7-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O5/c1-4-7(2)14-8(3)9-5-11(16)12(15(18)19)13(17)10(9)6-20-14/h5-7,17H,4H2,1-3H3,(H,18,19) |
| InChI Key | DZBCEUTUWOWUDY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H16O5 |
| Molecular Weight | 276.28 g/mol |
| Exact Mass | 276.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| ascochytine |
| CHEMBL489956 |
| SCHEMBL3119425 |
| 3-(butan-2-yl)-8-hydroxy-4-methyl-6-oxo-6H-isochromene-7-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8980 | 89.80% |
| Caco-2 | + | 0.7854 | 78.54% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6045 | 60.45% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.7614 | 76.14% |
| OATP1B3 inhibitior | + | 0.8775 | 87.75% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8262 | 82.62% |
| P-glycoprotein inhibitior | - | 0.9168 | 91.68% |
| P-glycoprotein substrate | - | 0.9085 | 90.85% |
| CYP3A4 substrate | - | 0.5690 | 56.90% |
| CYP2C9 substrate | + | 0.6758 | 67.58% |
| CYP2D6 substrate | - | 0.8914 | 89.14% |
| CYP3A4 inhibition | - | 0.8963 | 89.63% |
| CYP2C9 inhibition | - | 0.5799 | 57.99% |
| CYP2C19 inhibition | - | 0.8348 | 83.48% |
| CYP2D6 inhibition | - | 0.9532 | 95.32% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.7644 | 76.44% |
| CYP inhibitory promiscuity | - | 0.6932 | 69.32% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6459 | 64.59% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9051 | 90.51% |
| Skin irritation | - | 0.7150 | 71.50% |
| Skin corrosion | - | 0.9192 | 91.92% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5397 | 53.97% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5784 | 57.84% |
| skin sensitisation | - | 0.7806 | 78.06% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7077 | 70.77% |
| Acute Oral Toxicity (c) | III | 0.4914 | 49.14% |
| Estrogen receptor binding | - | 0.5453 | 54.53% |
| Androgen receptor binding | + | 0.6030 | 60.30% |
| Thyroid receptor binding | - | 0.6157 | 61.57% |
| Glucocorticoid receptor binding | - | 0.5773 | 57.73% |
| Aromatase binding | + | 0.5425 | 54.25% |
| PPAR gamma | + | 0.9034 | 90.34% |
| Honey bee toxicity | - | 0.9720 | 97.20% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9790 | 97.90% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.48% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.09% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.58% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.72% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.66% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.53% | 93.56% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 88.39% | 95.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.26% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.86% | 99.17% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.51% | 83.57% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.05% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.00% | 86.33% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 82.09% | 95.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.55% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.29% | 96.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.84% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 270972 |
| LOTUS | LTS0093038 |
| wikiData | Q77573394 |