(5S)-5-[(Z)-pent-2-enyl]oxolan-2-one
| Internal ID | 9d368773-454a-4691-a632-3f8d696e82c5 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (5S)-5-[(Z)-pent-2-enyl]oxolan-2-one |
| SMILES (Canonical) | CCC=CCC1CCC(=O)O1 |
| SMILES (Isomeric) | CC/C=C\C[C@@H]1CCC(=O)O1 |
| InChI | InChI=1S/C9H14O2/c1-2-3-4-5-8-6-7-9(10)11-8/h3-4,8H,2,5-7H2,1H3/b4-3-/t8-/m1/s1 |
| InChI Key | FPWNJNJVLBJJSN-TUUFMJSCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H14O2 |
| Molecular Weight | 154.21 g/mol |
| Exact Mass | 154.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (5S)-5-[(Z)-pent-2-enyl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5s-5-z-pent-2-enyloxolan-2-one.jpg "2D Structure of (5S)-5-[(Z)-pent-2-enyl]oxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.8154 | 81.54% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Plasma membrane | 0.6108 | 61.08% |
| OATP2B1 inhibitior | - | 0.8510 | 85.10% |
| OATP1B1 inhibitior | + | 0.8981 | 89.81% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9172 | 91.72% |
| P-glycoprotein inhibitior | - | 0.9913 | 99.13% |
| P-glycoprotein substrate | - | 0.9654 | 96.54% |
| CYP3A4 substrate | - | 0.6297 | 62.97% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8641 | 86.41% |
| CYP3A4 inhibition | - | 0.9162 | 91.62% |
| CYP2C9 inhibition | - | 0.8560 | 85.60% |
| CYP2C19 inhibition | - | 0.6303 | 63.03% |
| CYP2D6 inhibition | - | 0.9467 | 94.67% |
| CYP1A2 inhibition | - | 0.6875 | 68.75% |
| CYP2C8 inhibition | - | 0.9647 | 96.47% |
| CYP inhibitory promiscuity | - | 0.7524 | 75.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5925 | 59.25% |
| Eye corrosion | + | 0.6983 | 69.83% |
| Eye irritation | + | 0.9332 | 93.32% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9621 | 96.21% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5561 | 55.61% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6200 | 62.00% |
| skin sensitisation | + | 0.5287 | 52.87% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6684 | 66.84% |
| Acute Oral Toxicity (c) | III | 0.9155 | 91.55% |
| Estrogen receptor binding | - | 0.9041 | 90.41% |
| Androgen receptor binding | - | 0.9077 | 90.77% |
| Thyroid receptor binding | - | 0.8693 | 86.93% |
| Glucocorticoid receptor binding | - | 0.8007 | 80.07% |
| Aromatase binding | - | 0.8457 | 84.57% |
| PPAR gamma | - | 0.6636 | 66.36% |
| Honey bee toxicity | - | 0.9615 | 96.15% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7292 | 72.92% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.97% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.30% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.91% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.25% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.88% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.40% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25209713 |
| LOTUS | LTS0230646 |
| wikiData | Q104999440 |