(6Z)-3,4-trans-9-oxo-3-methyldodec-6-en-4-olide
| Internal ID | 0c26fa8b-00aa-4a3f-9629-a8bc9dc8dd90 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (4R,5S)-4-methyl-5-[(Z)-5-oxooct-2-enyl]oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20O3/c1-3-6-11(14)7-4-5-8-12-10(2)9-13(15)16-12/h4-5,10,12H,3,6-9H2,1-2H3/b5-4-/t10-,12+/m1/s1 |
| InChI Key | GVXCZAWBYHCYJS-SFLCEZBHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H20O3 |
| Molecular Weight | 224.30 g/mol |
| Exact Mass | 224.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| (4R,5S)-4-methyl-5-[(Z)-5-oxooct-2-enyl]oxolan-2-one |
| (4R,5S)-4-methyl-5-((Z)-5-oxooct-2-enyl)oxolan-2-one |
| RefChem:69721 |
| CHEBI:198586 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.4887 | 48.87% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6438 | 64.38% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.8497 | 84.97% |
| OATP1B3 inhibitior | + | 0.9463 | 94.63% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7292 | 72.92% |
| P-glycoprotein inhibitior | - | 0.9602 | 96.02% |
| P-glycoprotein substrate | - | 0.8846 | 88.46% |
| CYP3A4 substrate | - | 0.5395 | 53.95% |
| CYP2C9 substrate | - | 0.8242 | 82.42% |
| CYP2D6 substrate | - | 0.8691 | 86.91% |
| CYP3A4 inhibition | - | 0.7934 | 79.34% |
| CYP2C9 inhibition | - | 0.9163 | 91.63% |
| CYP2C19 inhibition | - | 0.7795 | 77.95% |
| CYP2D6 inhibition | - | 0.9211 | 92.11% |
| CYP1A2 inhibition | - | 0.7025 | 70.25% |
| CYP2C8 inhibition | - | 0.8682 | 86.82% |
| CYP inhibitory promiscuity | - | 0.8774 | 87.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7036 | 70.36% |
| Eye corrosion | - | 0.8982 | 89.82% |
| Eye irritation | - | 0.6001 | 60.01% |
| Skin irritation | + | 0.6435 | 64.35% |
| Skin corrosion | - | 0.8766 | 87.66% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5100 | 51.00% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5041 | 50.41% |
| skin sensitisation | - | 0.6807 | 68.07% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6595 | 65.95% |
| Acute Oral Toxicity (c) | III | 0.7972 | 79.72% |
| Estrogen receptor binding | - | 0.8604 | 86.04% |
| Androgen receptor binding | - | 0.8283 | 82.83% |
| Thyroid receptor binding | - | 0.8348 | 83.48% |
| Glucocorticoid receptor binding | - | 0.5994 | 59.94% |
| Aromatase binding | - | 0.7632 | 76.32% |
| PPAR gamma | - | 0.7573 | 75.73% |
| Honey bee toxicity | - | 0.9416 | 94.16% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 | 94.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.12% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.85% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.83% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.84% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.65% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.35% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.82% | 99.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.27% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.94% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.82% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101883054 |
| LOTUS | LTS0158605 |
| wikiData | Q75062325 |