4-(Hydroxymethyl)-3-(1-hydroxy-6-methyloctyl)oxolan-2-one
| Internal ID | 1f203e41-f6b1-49ee-9fc2-d9c0488c5879 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 4-(hydroxymethyl)-3-(1-hydroxy-6-methyloctyl)oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H26O4/c1-3-10(2)6-4-5-7-12(16)13-11(8-15)9-18-14(13)17/h10-13,15-16H,3-9H2,1-2H3 |
| InChI Key | QZOCOXOCSGUGFC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H26O4 |
| Molecular Weight | 258.35 g/mol |
| Exact Mass | 258.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9376 | 93.76% |
| Caco-2 | + | 0.5222 | 52.22% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6926 | 69.26% |
| OATP2B1 inhibitior | - | 0.8469 | 84.69% |
| OATP1B1 inhibitior | + | 0.9300 | 93.00% |
| OATP1B3 inhibitior | + | 0.9475 | 94.75% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7489 | 74.89% |
| P-glycoprotein inhibitior | - | 0.9484 | 94.84% |
| P-glycoprotein substrate | - | 0.6828 | 68.28% |
| CYP3A4 substrate | - | 0.5457 | 54.57% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8540 | 85.40% |
| CYP3A4 inhibition | - | 0.6223 | 62.23% |
| CYP2C9 inhibition | - | 0.9018 | 90.18% |
| CYP2C19 inhibition | - | 0.8591 | 85.91% |
| CYP2D6 inhibition | - | 0.9265 | 92.65% |
| CYP1A2 inhibition | - | 0.8607 | 86.07% |
| CYP2C8 inhibition | - | 0.9667 | 96.67% |
| CYP inhibitory promiscuity | - | 0.9455 | 94.55% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7200 | 72.00% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.8582 | 85.82% |
| Skin irritation | - | 0.7121 | 71.21% |
| Skin corrosion | - | 0.9559 | 95.59% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7080 | 70.80% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5430 | 54.30% |
| skin sensitisation | - | 0.9444 | 94.44% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4722 | 47.22% |
| Acute Oral Toxicity (c) | III | 0.5747 | 57.47% |
| Estrogen receptor binding | + | 0.6130 | 61.30% |
| Androgen receptor binding | - | 0.4907 | 49.07% |
| Thyroid receptor binding | - | 0.5750 | 57.50% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7111 | 71.11% |
| PPAR gamma | - | 0.6649 | 66.49% |
| Honey bee toxicity | - | 0.9652 | 96.52% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.8437 | 84.37% |
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 | 96.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.76% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.46% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.61% | 94.73% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.07% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.19% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.91% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.00% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.74% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.13% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.99% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.97% | 97.29% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.69% | 94.66% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.43% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102404377 |
| LOTUS | LTS0198410 |
| wikiData | Q104196388 |