3-Dodecanoyl-4,6-dimethyloxan-2-one
| Internal ID | ef9ea66d-8203-4019-990d-2fa94ebc7a7f |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 3-dodecanoyl-4,6-dimethyloxan-2-one |
| SMILES (Canonical) | CCCCCCCCCCCC(=O)C1C(CC(OC1=O)C)C |
| SMILES (Isomeric) | CCCCCCCCCCCC(=O)C1C(CC(OC1=O)C)C |
| InChI | InChI=1S/C19H34O3/c1-4-5-6-7-8-9-10-11-12-13-17(20)18-15(2)14-16(3)22-19(18)21/h15-16,18H,4-14H2,1-3H3 |
| InChI Key | DIPXKPDEFBRLPH-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H34O3 |
| Molecular Weight | 310.50 g/mol |
| Exact Mass | 310.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.06 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9812 | 98.12% |
| Caco-2 | + | 0.7591 | 75.91% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6770 | 67.70% |
| OATP2B1 inhibitior | - | 0.8499 | 84.99% |
| OATP1B1 inhibitior | + | 0.8932 | 89.32% |
| OATP1B3 inhibitior | + | 0.9629 | 96.29% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.6429 | 64.29% |
| P-glycoprotein substrate | - | 0.7648 | 76.48% |
| CYP3A4 substrate | - | 0.5132 | 51.32% |
| CYP2C9 substrate | + | 0.8160 | 81.60% |
| CYP2D6 substrate | - | 0.8604 | 86.04% |
| CYP3A4 inhibition | - | 0.8167 | 81.67% |
| CYP2C9 inhibition | - | 0.8997 | 89.97% |
| CYP2C19 inhibition | - | 0.7092 | 70.92% |
| CYP2D6 inhibition | - | 0.9243 | 92.43% |
| CYP1A2 inhibition | - | 0.8205 | 82.05% |
| CYP2C8 inhibition | - | 0.9341 | 93.41% |
| CYP inhibitory promiscuity | - | 0.9622 | 96.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7002 | 70.02% |
| Eye corrosion | - | 0.9022 | 90.22% |
| Eye irritation | + | 0.7729 | 77.29% |
| Skin irritation | - | 0.5983 | 59.83% |
| Skin corrosion | - | 0.8415 | 84.15% |
| Ames mutagenesis | - | 0.6708 | 67.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4495 | 44.95% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6336 | 63.36% |
| skin sensitisation | - | 0.8731 | 87.31% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.7711 | 77.11% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5936 | 59.36% |
| Thyroid receptor binding | + | 0.6676 | 66.76% |
| Glucocorticoid receptor binding | + | 0.5444 | 54.44% |
| Aromatase binding | - | 0.8015 | 80.15% |
| PPAR gamma | - | 0.5939 | 59.39% |
| Honey bee toxicity | - | 0.9669 | 96.69% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7904 | 79.04% |
| Fish aquatic toxicity | + | 0.9452 | 94.52% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.50% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.94% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.97% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.49% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.30% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.19% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.33% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.30% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.52% | 92.50% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.40% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.27% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.19% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.68% | 94.80% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.68% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73408095 |
| LOTUS | LTS0262588 |
| wikiData | Q103818427 |