4-(Hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)oxolan-2-one
| Internal ID | 817cb0f2-e3ca-4201-8e64-b2f56b892a97 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 4-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H20O4/c1-7(2)3-4-9(13)10-8(5-12)6-15-11(10)14/h7-10,12-13H,3-6H2,1-2H3 |
| InChI Key | XFLPHFRVXZHTDQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H20O4 |
| Molecular Weight | 216.27 g/mol |
| Exact Mass | 216.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.56 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9150 | 91.50% |
| Caco-2 | - | 0.6175 | 61.75% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7740 | 77.40% |
| OATP2B1 inhibitior | - | 0.8441 | 84.41% |
| OATP1B1 inhibitior | + | 0.9518 | 95.18% |
| OATP1B3 inhibitior | + | 0.9485 | 94.85% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9697 | 96.97% |
| P-glycoprotein inhibitior | - | 0.9677 | 96.77% |
| P-glycoprotein substrate | - | 0.7925 | 79.25% |
| CYP3A4 substrate | - | 0.5705 | 57.05% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8540 | 85.40% |
| CYP3A4 inhibition | - | 0.9230 | 92.30% |
| CYP2C9 inhibition | - | 0.9181 | 91.81% |
| CYP2C19 inhibition | - | 0.9192 | 91.92% |
| CYP2D6 inhibition | - | 0.9442 | 94.42% |
| CYP1A2 inhibition | - | 0.8895 | 88.95% |
| CYP2C8 inhibition | - | 0.9925 | 99.25% |
| CYP inhibitory promiscuity | - | 0.9715 | 97.15% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7228 | 72.28% |
| Eye corrosion | - | 0.9760 | 97.60% |
| Eye irritation | - | 0.5317 | 53.17% |
| Skin irritation | - | 0.7739 | 77.39% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6781 | 67.81% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5680 | 56.80% |
| skin sensitisation | - | 0.9090 | 90.90% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6719 | 67.19% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5612 | 56.12% |
| Acute Oral Toxicity (c) | III | 0.5454 | 54.54% |
| Estrogen receptor binding | - | 0.7505 | 75.05% |
| Androgen receptor binding | - | 0.6233 | 62.33% |
| Thyroid receptor binding | - | 0.6181 | 61.81% |
| Glucocorticoid receptor binding | - | 0.6539 | 65.39% |
| Aromatase binding | - | 0.7328 | 73.28% |
| PPAR gamma | - | 0.7189 | 71.89% |
| Honey bee toxicity | - | 0.9459 | 94.59% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | - | 0.4015 | 40.15% |
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 | 94.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.98% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.68% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.97% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.61% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.45% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.93% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.39% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.99% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.34% | 96.47% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.14% | 83.82% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.35% | 96.61% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101416719 |
| LOTUS | LTS0068263 |
| wikiData | Q104200931 |