5-Dodecanoyl-2,4-dimethyl-2,3-dihydropyran-6-one
| Internal ID | 4267d786-f279-45d7-8fd0-a42d7a70e070 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 5-dodecanoyl-2,4-dimethyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CCCCCCCCCCCC(=O)C1=C(CC(OC1=O)C)C |
| SMILES (Isomeric) | CCCCCCCCCCCC(=O)C1=C(CC(OC1=O)C)C |
| InChI | InChI=1S/C19H32O3/c1-4-5-6-7-8-9-10-11-12-13-17(20)18-15(2)14-16(3)22-19(18)21/h16H,4-14H2,1-3H3 |
| InChI Key | IBSUGPKFCLTAFW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H32O3 |
| Molecular Weight | 308.50 g/mol |
| Exact Mass | 308.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.13 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.7676 | 76.76% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6721 | 67.21% |
| OATP2B1 inhibitior | - | 0.8498 | 84.98% |
| OATP1B1 inhibitior | + | 0.8406 | 84.06% |
| OATP1B3 inhibitior | + | 0.9649 | 96.49% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6819 | 68.19% |
| P-glycoprotein inhibitior | - | 0.6125 | 61.25% |
| P-glycoprotein substrate | - | 0.7752 | 77.52% |
| CYP3A4 substrate | - | 0.5275 | 52.75% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.9004 | 90.04% |
| CYP3A4 inhibition | - | 0.6267 | 62.67% |
| CYP2C9 inhibition | - | 0.9125 | 91.25% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9215 | 92.15% |
| CYP1A2 inhibition | - | 0.7404 | 74.04% |
| CYP2C8 inhibition | - | 0.9390 | 93.90% |
| CYP inhibitory promiscuity | - | 0.8453 | 84.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6426 | 64.26% |
| Eye corrosion | - | 0.9585 | 95.85% |
| Eye irritation | + | 0.8643 | 86.43% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9378 | 93.78% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6599 | 65.99% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6627 | 66.27% |
| skin sensitisation | - | 0.7481 | 74.81% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4612 | 46.12% |
| Acute Oral Toxicity (c) | III | 0.5665 | 56.65% |
| Estrogen receptor binding | - | 0.7021 | 70.21% |
| Androgen receptor binding | - | 0.6180 | 61.80% |
| Thyroid receptor binding | + | 0.7015 | 70.15% |
| Glucocorticoid receptor binding | - | 0.6146 | 61.46% |
| Aromatase binding | - | 0.7709 | 77.09% |
| PPAR gamma | + | 0.5191 | 51.91% |
| Honey bee toxicity | - | 0.9834 | 98.34% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7459 | 74.59% |
| Fish aquatic toxicity | + | 0.9836 | 98.36% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.66% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.69% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.06% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.97% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.52% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.71% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.38% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.73% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.66% | 85.94% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.04% | 98.03% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.48% | 89.63% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.80% | 92.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.42% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.24% | 94.73% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.38% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.11% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73409917 |
| LOTUS | LTS0160883 |
| wikiData | Q104168596 |