7-Ethyl-3,4,7-trimethylisochromene-6,8-dione
| Internal ID | c3bcbaba-f5d5-4553-9ace-73bbadaf6522 |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | 7-ethyl-3,4,7-trimethylisochromene-6,8-dione |
| SMILES (Canonical) | CCC1(C(=O)C=C2C(=C(OC=C2C1=O)C)C)C |
| SMILES (Isomeric) | CCC1(C(=O)C=C2C(=C(OC=C2C1=O)C)C)C |
| InChI | InChI=1S/C14H16O3/c1-5-14(4)12(15)6-10-8(2)9(3)17-7-11(10)13(14)16/h6-7H,5H2,1-4H3 |
| InChI Key | OTLNUMPEFWCDSV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H16O3 |
| Molecular Weight | 232.27 g/mol |
| Exact Mass | 232.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.69 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.9261 | 92.61% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5748 | 57.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8417 | 84.17% |
| OATP1B3 inhibitior | + | 0.9805 | 98.05% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8022 | 80.22% |
| P-glycoprotein inhibitior | - | 0.9598 | 95.98% |
| P-glycoprotein substrate | - | 0.9017 | 90.17% |
| CYP3A4 substrate | - | 0.5288 | 52.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8521 | 85.21% |
| CYP3A4 inhibition | - | 0.6380 | 63.80% |
| CYP2C9 inhibition | - | 0.6607 | 66.07% |
| CYP2C19 inhibition | - | 0.6532 | 65.32% |
| CYP2D6 inhibition | - | 0.9226 | 92.26% |
| CYP1A2 inhibition | - | 0.5639 | 56.39% |
| CYP2C8 inhibition | - | 0.8745 | 87.45% |
| CYP inhibitory promiscuity | + | 0.6939 | 69.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9013 | 90.13% |
| Carcinogenicity (trinary) | Non-required | 0.4655 | 46.55% |
| Eye corrosion | - | 0.9650 | 96.50% |
| Eye irritation | + | 0.7167 | 71.67% |
| Skin irritation | - | 0.5323 | 53.23% |
| Skin corrosion | - | 0.9236 | 92.36% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7002 | 70.02% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6130 | 61.30% |
| skin sensitisation | - | 0.5282 | 52.82% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5883 | 58.83% |
| Acute Oral Toxicity (c) | III | 0.5826 | 58.26% |
| Estrogen receptor binding | + | 0.6346 | 63.46% |
| Androgen receptor binding | + | 0.5937 | 59.37% |
| Thyroid receptor binding | - | 0.6978 | 69.78% |
| Glucocorticoid receptor binding | - | 0.8051 | 80.51% |
| Aromatase binding | - | 0.6116 | 61.16% |
| PPAR gamma | - | 0.7540 | 75.40% |
| Honey bee toxicity | - | 0.9211 | 92.11% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9548 | 95.48% |
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 | 91.39% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.40% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.38% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.56% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15126705 |
| LOTUS | LTS0127426 |
| wikiData | Q105199681 |