5-Dodeca-3,11-dienyloxolan-2-one
| Internal ID | 6a5eb83d-d6ab-4e47-9616-b8dc55f9285b |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 5-dodeca-3,11-dienyloxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(17)18-15/h2,9-10,15H,1,3-8,11-14H2 |
| InChI Key | HZAZCRVQVHGROU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O2 |
| Molecular Weight | 250.38 g/mol |
| Exact Mass | 250.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.56 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | - | 0.5309 | 53.09% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Plasma membrane | 0.5838 | 58.38% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.8992 | 89.92% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.8440 | 84.40% |
| P-glycoprotein substrate | - | 0.9389 | 93.89% |
| CYP3A4 substrate | - | 0.5169 | 51.69% |
| CYP2C9 substrate | - | 0.8135 | 81.35% |
| CYP2D6 substrate | - | 0.8336 | 83.36% |
| CYP3A4 inhibition | - | 0.9063 | 90.63% |
| CYP2C9 inhibition | - | 0.8751 | 87.51% |
| CYP2C19 inhibition | - | 0.6337 | 63.37% |
| CYP2D6 inhibition | - | 0.9487 | 94.87% |
| CYP1A2 inhibition | - | 0.8270 | 82.70% |
| CYP2C8 inhibition | - | 0.8559 | 85.59% |
| CYP inhibitory promiscuity | - | 0.8559 | 85.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9028 | 90.28% |
| Carcinogenicity (trinary) | Non-required | 0.6450 | 64.50% |
| Eye corrosion | + | 0.8926 | 89.26% |
| Eye irritation | + | 0.9193 | 91.93% |
| Skin irritation | - | 0.6645 | 66.45% |
| Skin corrosion | - | 0.9639 | 96.39% |
| Ames mutagenesis | - | 0.6337 | 63.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3827 | 38.27% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.5348 | 53.48% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6228 | 62.28% |
| Acute Oral Toxicity (c) | III | 0.8129 | 81.29% |
| Estrogen receptor binding | - | 0.4818 | 48.18% |
| Androgen receptor binding | - | 0.8518 | 85.18% |
| Thyroid receptor binding | + | 0.6506 | 65.06% |
| Glucocorticoid receptor binding | + | 0.6119 | 61.19% |
| Aromatase binding | - | 0.7590 | 75.90% |
| PPAR gamma | + | 0.8028 | 80.28% |
| Honey bee toxicity | - | 0.8964 | 89.64% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.7474 | 74.74% |
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 | 95.62% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.75% | 93.40% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 88.51% | 92.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.44% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.20% | 95.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.20% | 94.66% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 86.23% | 95.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.19% | 95.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.15% | 97.09% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.87% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.84% | 98.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.15% | 97.05% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.42% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53903916 |
| LOTUS | LTS0249389 |
| wikiData | Q105035580 |