4-Hydroxy-3-(hydroxymethyl)-5-methyl-5-pentadecyloxolan-2-one
| Internal ID | 881c58fb-5ad9-43ba-b9ab-8c1c8c2afaec |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 4-hydroxy-3-(hydroxymethyl)-5-methyl-5-pentadecyloxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(2)19(23)18(17-22)20(24)25-21/h18-19,22-23H,3-17H2,1-2H3 |
| InChI Key | WUAZQZWJEFJAIL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H40O4 |
| Molecular Weight | 356.50 g/mol |
| Exact Mass | 356.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 4.75 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8121 | 81.21% |
| Caco-2 | + | 0.5791 | 57.91% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7598 | 75.98% |
| OATP2B1 inhibitior | - | 0.8506 | 85.06% |
| OATP1B1 inhibitior | + | 0.8822 | 88.22% |
| OATP1B3 inhibitior | + | 0.9483 | 94.83% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5206 | 52.06% |
| P-glycoprotein inhibitior | - | 0.7305 | 73.05% |
| P-glycoprotein substrate | - | 0.7945 | 79.45% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.8607 | 86.07% |
| CYP3A4 inhibition | - | 0.7204 | 72.04% |
| CYP2C9 inhibition | - | 0.7964 | 79.64% |
| CYP2C19 inhibition | - | 0.8487 | 84.87% |
| CYP2D6 inhibition | - | 0.9364 | 93.64% |
| CYP1A2 inhibition | - | 0.8170 | 81.70% |
| CYP2C8 inhibition | - | 0.9271 | 92.71% |
| CYP inhibitory promiscuity | - | 0.9033 | 90.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7048 | 70.48% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.6062 | 60.62% |
| Skin irritation | - | 0.6808 | 68.08% |
| Skin corrosion | - | 0.9489 | 94.89% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6480 | 64.80% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5440 | 54.40% |
| skin sensitisation | - | 0.9062 | 90.62% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.8302 | 83.02% |
| Acute Oral Toxicity (c) | III | 0.5853 | 58.53% |
| Estrogen receptor binding | - | 0.6787 | 67.87% |
| Androgen receptor binding | - | 0.5322 | 53.22% |
| Thyroid receptor binding | + | 0.5404 | 54.04% |
| Glucocorticoid receptor binding | - | 0.5309 | 53.09% |
| Aromatase binding | - | 0.7625 | 76.25% |
| PPAR gamma | - | 0.5499 | 54.99% |
| Honey bee toxicity | - | 0.9812 | 98.12% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6956 | 69.56% |
| Fish aquatic toxicity | + | 0.8531 | 85.31% |
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 | 96.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.33% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.11% | 98.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.50% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.11% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.45% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.75% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.09% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.65% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.54% | 94.45% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 85.38% | 90.24% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.78% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.29% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.95% | 97.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.77% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.68% | 95.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.52% | 90.08% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.39% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 73836992 |
| LOTUS | LTS0276176 |
| wikiData | Q105312946 |