2-(2-hydroxypropan-2-yl)-5-(4-methylpent-3-enyl)-3,4-dihydro-2H-oxepin-7-one
| Internal ID | 62a22ed0-e173-498e-bbd0-ca8eb450d54a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 2-(2-hydroxypropan-2-yl)-5-(4-methylpent-3-enyl)-3,4-dihydro-2H-oxepin-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-11(2)6-5-7-12-8-9-13(15(3,4)17)18-14(16)10-12/h6,10,13,17H,5,7-9H2,1-4H3 |
| InChI Key | FCHKRRFJEHOLGP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9753 | 97.53% |
| Caco-2 | + | 0.5961 | 59.61% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7876 | 78.76% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.8661 | 86.61% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8163 | 81.63% |
| P-glycoprotein inhibitior | - | 0.8760 | 87.60% |
| P-glycoprotein substrate | - | 0.8557 | 85.57% |
| CYP3A4 substrate | + | 0.5343 | 53.43% |
| CYP2C9 substrate | + | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.9078 | 90.78% |
| CYP3A4 inhibition | - | 0.9104 | 91.04% |
| CYP2C9 inhibition | - | 0.7068 | 70.68% |
| CYP2C19 inhibition | - | 0.6429 | 64.29% |
| CYP2D6 inhibition | - | 0.9247 | 92.47% |
| CYP1A2 inhibition | - | 0.7481 | 74.81% |
| CYP2C8 inhibition | - | 0.8796 | 87.96% |
| CYP inhibitory promiscuity | - | 0.9299 | 92.99% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8943 | 89.43% |
| Carcinogenicity (trinary) | Non-required | 0.6451 | 64.51% |
| Eye corrosion | - | 0.9443 | 94.43% |
| Eye irritation | - | 0.7547 | 75.47% |
| Skin irritation | - | 0.5510 | 55.10% |
| Skin corrosion | - | 0.9563 | 95.63% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6105 | 61.05% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.5585 | 55.85% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5608 | 56.08% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7207 | 72.07% |
| Acute Oral Toxicity (c) | III | 0.6387 | 63.87% |
| Estrogen receptor binding | + | 0.5449 | 54.49% |
| Androgen receptor binding | - | 0.6812 | 68.12% |
| Thyroid receptor binding | - | 0.6889 | 68.89% |
| Glucocorticoid receptor binding | - | 0.4727 | 47.27% |
| Aromatase binding | - | 0.7695 | 76.95% |
| PPAR gamma | + | 0.7089 | 70.89% |
| Honey bee toxicity | - | 0.9132 | 91.32% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8895 | 88.95% |
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 | 97.86% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.50% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.00% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.74% | 89.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.21% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.05% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.87% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.30% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.89% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.17% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.81% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.38% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.64% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10977952 |
| LOTUS | LTS0053258 |
| wikiData | Q104993153 |