5-(7-Hydroxyoct-2-enyl)-4-methyloxolan-2-one
| Internal ID | 89239b43-1ce8-4022-9d39-5d99734dc524 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 5-(7-hydroxyoct-2-enyl)-4-methyloxolan-2-one |
| SMILES (Canonical) | CC1CC(=O)OC1CC=CCCCC(C)O |
| SMILES (Isomeric) | CC1CC(=O)OC1CC=CCCCC(C)O |
| InChI | InChI=1S/C13H22O3/c1-10-9-13(15)16-12(10)8-6-4-3-5-7-11(2)14/h4,6,10-12,14H,3,5,7-9H2,1-2H3 |
| InChI Key | SZYCBJGUAAOPDY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H22O3 |
| Molecular Weight | 226.31 g/mol |
| Exact Mass | 226.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.5594 | 55.94% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7521 | 75.21% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.8790 | 87.90% |
| OATP1B3 inhibitior | + | 0.9328 | 93.28% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.8060 | 80.60% |
| P-glycoprotein inhibitior | - | 0.9593 | 95.93% |
| P-glycoprotein substrate | - | 0.8441 | 84.41% |
| CYP3A4 substrate | + | 0.5080 | 50.80% |
| CYP2C9 substrate | - | 0.8537 | 85.37% |
| CYP2D6 substrate | - | 0.8640 | 86.40% |
| CYP3A4 inhibition | - | 0.7691 | 76.91% |
| CYP2C9 inhibition | - | 0.9277 | 92.77% |
| CYP2C19 inhibition | - | 0.8660 | 86.60% |
| CYP2D6 inhibition | - | 0.9548 | 95.48% |
| CYP1A2 inhibition | - | 0.8257 | 82.57% |
| CYP2C8 inhibition | - | 0.9621 | 96.21% |
| CYP inhibitory promiscuity | - | 0.9264 | 92.64% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9628 | 96.28% |
| Carcinogenicity (trinary) | Non-required | 0.7079 | 70.79% |
| Eye corrosion | - | 0.9531 | 95.31% |
| Eye irritation | + | 0.5369 | 53.69% |
| Skin irritation | + | 0.6076 | 60.76% |
| Skin corrosion | - | 0.8803 | 88.03% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4763 | 47.63% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5034 | 50.34% |
| skin sensitisation | - | 0.6525 | 65.25% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5088 | 50.88% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6684 | 66.84% |
| Acute Oral Toxicity (c) | III | 0.6083 | 60.83% |
| Estrogen receptor binding | - | 0.8914 | 89.14% |
| Androgen receptor binding | - | 0.7899 | 78.99% |
| Thyroid receptor binding | - | 0.6392 | 63.92% |
| Glucocorticoid receptor binding | + | 0.6180 | 61.80% |
| Aromatase binding | - | 0.7773 | 77.73% |
| PPAR gamma | - | 0.5772 | 57.72% |
| Honey bee toxicity | - | 0.9220 | 92.20% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9491 | 94.91% |
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 | 96.57% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.29% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.83% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.41% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.60% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.59% | 89.34% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.07% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.85% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.44% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.60% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.12% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.80% | 90.71% |
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| PubChem | 163097512 |
| LOTUS | LTS0095610 |
| wikiData | Q104197828 |