3-(4-Hydroxy-3,5,5-trimethyl-6-oxooxan-2-yl)but-2-enyl acetate
| Internal ID | f7411e2f-ed77-4df1-bc95-89dad9be9430 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 3-(4-hydroxy-3,5,5-trimethyl-6-oxooxan-2-yl)but-2-enyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22O5/c1-8(6-7-18-10(3)15)11-9(2)12(16)14(4,5)13(17)19-11/h6,9,11-12,16H,7H2,1-5H3 |
| InChI Key | XIJHOISFQHRMER-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H22O5 |
| Molecular Weight | 270.32 g/mol |
| Exact Mass | 270.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9586 | 95.86% |
| Caco-2 | + | 0.6784 | 67.84% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8593 | 85.93% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.8779 | 87.79% |
| OATP1B3 inhibitior | + | 0.9161 | 91.61% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5175 | 51.75% |
| P-glycoprotein inhibitior | - | 0.8560 | 85.60% |
| P-glycoprotein substrate | - | 0.9102 | 91.02% |
| CYP3A4 substrate | + | 0.5291 | 52.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8835 | 88.35% |
| CYP3A4 inhibition | - | 0.9248 | 92.48% |
| CYP2C9 inhibition | - | 0.8147 | 81.47% |
| CYP2C19 inhibition | - | 0.7162 | 71.62% |
| CYP2D6 inhibition | - | 0.9323 | 93.23% |
| CYP1A2 inhibition | - | 0.7286 | 72.86% |
| CYP2C8 inhibition | - | 0.9286 | 92.86% |
| CYP inhibitory promiscuity | - | 0.8530 | 85.30% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8041 | 80.41% |
| Carcinogenicity (trinary) | Non-required | 0.6619 | 66.19% |
| Eye corrosion | - | 0.9648 | 96.48% |
| Eye irritation | - | 0.6726 | 67.26% |
| Skin irritation | - | 0.5644 | 56.44% |
| Skin corrosion | - | 0.9464 | 94.64% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4856 | 48.56% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6662 | 66.62% |
| skin sensitisation | - | 0.5615 | 56.15% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7530 | 75.30% |
| Acute Oral Toxicity (c) | III | 0.5795 | 57.95% |
| Estrogen receptor binding | - | 0.5337 | 53.37% |
| Androgen receptor binding | - | 0.6987 | 69.87% |
| Thyroid receptor binding | - | 0.7097 | 70.97% |
| Glucocorticoid receptor binding | - | 0.5824 | 58.24% |
| Aromatase binding | - | 0.6644 | 66.44% |
| PPAR gamma | - | 0.5681 | 56.81% |
| Honey bee toxicity | - | 0.8815 | 88.15% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9316 | 93.16% |
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 | 94.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.72% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.12% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.30% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.75% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.76% | 91.19% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.54% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.66% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.49% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.43% | 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 | 162814200 |
| LOTUS | LTS0120744 |
| wikiData | Q104201016 |