(S)-4-(4-methylpent-3-en-1-yl)butyrolactone
| Internal ID | 63bbaf7f-79e3-4a93-89bd-b4d59157bf14 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (4S)-4-(4-methylpent-3-enyl)oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16O2/c1-8(2)4-3-5-9-6-10(11)12-7-9/h4,9H,3,5-7H2,1-2H3/t9-/m0/s1 |
| InChI Key | ZIQZDGDHWVRXKV-VIFPVBQESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H16O2 |
| Molecular Weight | 168.23 g/mol |
| Exact Mass | 168.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.30 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| (4S)-4-(4-methylpent-3-enyl)oxolan-2-one |
| RefChem:70424 |
| CHEBI:218326 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.7281 | 72.81% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6170 | 61.70% |
| OATP2B1 inhibitior | - | 0.8504 | 85.04% |
| OATP1B1 inhibitior | + | 0.9166 | 91.66% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.9096 | 90.96% |
| P-glycoprotein inhibitior | - | 0.9870 | 98.70% |
| P-glycoprotein substrate | - | 0.8994 | 89.94% |
| CYP3A4 substrate | - | 0.6185 | 61.85% |
| CYP2C9 substrate | + | 0.6025 | 60.25% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.9296 | 92.96% |
| CYP2C9 inhibition | - | 0.8840 | 88.40% |
| CYP2C19 inhibition | - | 0.8044 | 80.44% |
| CYP2D6 inhibition | - | 0.8868 | 88.68% |
| CYP1A2 inhibition | - | 0.6304 | 63.04% |
| CYP2C8 inhibition | - | 0.9876 | 98.76% |
| CYP inhibitory promiscuity | - | 0.8134 | 81.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.6469 | 64.69% |
| Eye corrosion | - | 0.5712 | 57.12% |
| Eye irritation | + | 0.9592 | 95.92% |
| Skin irritation | + | 0.5705 | 57.05% |
| Skin corrosion | - | 0.9228 | 92.28% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7306 | 73.06% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5638 | 56.38% |
| skin sensitisation | - | 0.5687 | 56.87% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6296 | 62.96% |
| Acute Oral Toxicity (c) | III | 0.8063 | 80.63% |
| Estrogen receptor binding | - | 0.9381 | 93.81% |
| Androgen receptor binding | - | 0.8717 | 87.17% |
| Thyroid receptor binding | - | 0.8765 | 87.65% |
| Glucocorticoid receptor binding | - | 0.7837 | 78.37% |
| Aromatase binding | - | 0.9109 | 91.09% |
| PPAR gamma | - | 0.7847 | 78.47% |
| Honey bee toxicity | - | 0.8507 | 85.07% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8802 | 88.02% |
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 | 92.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.73% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.79% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.57% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.26% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.80% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.53% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.29% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.22% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.19% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12030665 |
| LOTUS | LTS0197382 |
| wikiData | Q105377406 |