(6aS)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methylbutanoyl]furo[2,3-h]isochromene-6,8-dione
| Internal ID | 17c2858f-201a-4c8a-b74a-bf3c77bb14e7 |
| Taxonomy | Benzenoids > Phenols > Cresols > Meta cresols |
| IUPAC Name | (6aS)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methylbutanoyl]furo[2,3-h]isochromene-6,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H22O6/c1-5-12(2)22(27)20-21-15-11-29-17(19-13(3)7-6-8-16(19)25)9-14(15)10-18(26)24(21,4)30-23(20)28/h6-12,25H,5H2,1-4H3/t12-,24-/m1/s1 |
| InChI Key | PDIQMKRQFHBXJF-OIRASMEMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H22O6 |
| Molecular Weight | 406.40 g/mol |
| Exact Mass | 406.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (6aS)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methylbutanoyl]furo[2,3-h]isochromene-6,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8c83cee0-7f5d-11ee-a85e-91ab6664c282.jpg "2D Structure of (6aS)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methylbutanoyl]furo[2,3-h]isochromene-6,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.5757 | 57.57% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7656 | 76.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8217 | 82.17% |
| OATP1B3 inhibitior | + | 0.8687 | 86.87% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9635 | 96.35% |
| P-glycoprotein inhibitior | + | 0.6812 | 68.12% |
| P-glycoprotein substrate | + | 0.5571 | 55.71% |
| CYP3A4 substrate | + | 0.6228 | 62.28% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8771 | 87.71% |
| CYP3A4 inhibition | - | 0.5821 | 58.21% |
| CYP2C9 inhibition | + | 0.7930 | 79.30% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9396 | 93.96% |
| CYP1A2 inhibition | - | 0.7493 | 74.93% |
| CYP2C8 inhibition | + | 0.6297 | 62.97% |
| CYP inhibitory promiscuity | + | 0.6346 | 63.46% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.5438 | 54.38% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.8203 | 82.03% |
| Skin irritation | - | 0.6563 | 65.63% |
| Skin corrosion | - | 0.9226 | 92.26% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4803 | 48.03% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5020 | 50.20% |
| skin sensitisation | - | 0.7294 | 72.94% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7385 | 73.85% |
| Acute Oral Toxicity (c) | III | 0.4131 | 41.31% |
| Estrogen receptor binding | + | 0.8234 | 82.34% |
| Androgen receptor binding | + | 0.7190 | 71.90% |
| Thyroid receptor binding | + | 0.5456 | 54.56% |
| Glucocorticoid receptor binding | + | 0.6593 | 65.93% |
| Aromatase binding | - | 0.6711 | 67.11% |
| PPAR gamma | + | 0.7276 | 72.76% |
| Honey bee toxicity | - | 0.9184 | 91.84% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 | 97.67% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.23% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.72% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.95% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.96% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.23% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.87% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.97% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.09% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.36% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.09% | 99.15% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.78% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.25% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.24% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.22% | 93.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.57% | 93.65% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.91% | 90.24% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.29% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.55% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162916183 |
| LOTUS | LTS0245992 |
| wikiData | Q105206527 |