4-Hydroxy-5-(1-hydroxy-4-methylpent-2-enyl)-3-methoxyoxolan-2-one
| Internal ID | eae0d176-336d-4050-a605-0b741fc3c8a3 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 4-hydroxy-5-(1-hydroxy-4-methylpent-2-enyl)-3-methoxyoxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H18O5/c1-6(2)4-5-7(12)9-8(13)10(15-3)11(14)16-9/h4-10,12-13H,1-3H3 |
| InChI Key | BHBCJEWOTYVESN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H18O5 |
| Molecular Weight | 230.26 g/mol |
| Exact Mass | 230.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | -0.14 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8476 | 84.76% |
| Caco-2 | - | 0.7706 | 77.06% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6447 | 64.47% |
| OATP2B1 inhibitior | - | 0.8626 | 86.26% |
| OATP1B1 inhibitior | + | 0.9421 | 94.21% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9509 | 95.09% |
| P-glycoprotein inhibitior | - | 0.9164 | 91.64% |
| P-glycoprotein substrate | - | 0.9060 | 90.60% |
| CYP3A4 substrate | - | 0.5278 | 52.78% |
| CYP2C9 substrate | - | 0.8254 | 82.54% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | - | 0.8032 | 80.32% |
| CYP2C9 inhibition | - | 0.8664 | 86.64% |
| CYP2C19 inhibition | - | 0.8053 | 80.53% |
| CYP2D6 inhibition | - | 0.9169 | 91.69% |
| CYP1A2 inhibition | - | 0.8553 | 85.53% |
| CYP2C8 inhibition | - | 0.9687 | 96.87% |
| CYP inhibitory promiscuity | - | 0.6830 | 68.30% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.4473 | 44.73% |
| Eye corrosion | - | 0.9200 | 92.00% |
| Eye irritation | - | 0.9404 | 94.04% |
| Skin irritation | - | 0.7976 | 79.76% |
| Skin corrosion | - | 0.9619 | 96.19% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7481 | 74.81% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8394 | 83.94% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5803 | 58.03% |
| Acute Oral Toxicity (c) | III | 0.4233 | 42.33% |
| Estrogen receptor binding | - | 0.5982 | 59.82% |
| Androgen receptor binding | - | 0.8843 | 88.43% |
| Thyroid receptor binding | - | 0.6604 | 66.04% |
| Glucocorticoid receptor binding | - | 0.6931 | 69.31% |
| Aromatase binding | - | 0.8171 | 81.71% |
| PPAR gamma | - | 0.7418 | 74.18% |
| Honey bee toxicity | - | 0.7579 | 75.79% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.3780 | 37.80% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.13% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.21% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.53% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.99% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.88% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.55% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.29% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.11% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72732356 |
| LOTUS | LTS0151319 |
| wikiData | Q104935844 |