1-(2-Undecyl-2,3-dihydropyran-6-ylidene)propan-2-one
| Internal ID | a6398694-073d-45ac-82a1-7d4cac7b19f6 |
| Taxonomy | Organoheterocyclic compounds > Pyrans |
| IUPAC Name | 1-(2-undecyl-2,3-dihydropyran-6-ylidene)propan-2-one |
| SMILES (Canonical) | CCCCCCCCCCCC1CC=CC(=CC(=O)C)O1 |
| SMILES (Isomeric) | CCCCCCCCCCCC1CC=CC(=CC(=O)C)O1 |
| InChI | InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-13-18-14-12-15-19(21-18)16-17(2)20/h12,15-16,18H,3-11,13-14H2,1-2H3 |
| InChI Key | ZDOQVHVFJATDRW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H32O2 |
| Molecular Weight | 292.50 g/mol |
| Exact Mass | 292.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.73 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.8371 | 83.71% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Plasma membrane | 0.6632 | 66.32% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.9090 | 90.90% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6361 | 63.61% |
| P-glycoprotein inhibitior | - | 0.7939 | 79.39% |
| P-glycoprotein substrate | - | 0.7116 | 71.16% |
| CYP3A4 substrate | - | 0.5196 | 51.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8647 | 86.47% |
| CYP3A4 inhibition | - | 0.7889 | 78.89% |
| CYP2C9 inhibition | - | 0.8877 | 88.77% |
| CYP2C19 inhibition | - | 0.7083 | 70.83% |
| CYP2D6 inhibition | - | 0.9260 | 92.60% |
| CYP1A2 inhibition | + | 0.5887 | 58.87% |
| CYP2C8 inhibition | - | 0.8293 | 82.93% |
| CYP inhibitory promiscuity | - | 0.6228 | 62.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6127 | 61.27% |
| Eye corrosion | - | 0.6212 | 62.12% |
| Eye irritation | - | 0.4877 | 48.77% |
| Skin irritation | + | 0.5752 | 57.52% |
| Skin corrosion | - | 0.9635 | 96.35% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8509 | 85.09% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5268 | 52.68% |
| skin sensitisation | + | 0.5744 | 57.44% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.7840 | 78.40% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6065 | 60.65% |
| Acute Oral Toxicity (c) | III | 0.7762 | 77.62% |
| Estrogen receptor binding | - | 0.5385 | 53.85% |
| Androgen receptor binding | - | 0.6304 | 63.04% |
| Thyroid receptor binding | + | 0.7039 | 70.39% |
| Glucocorticoid receptor binding | - | 0.4830 | 48.30% |
| Aromatase binding | - | 0.8362 | 83.62% |
| PPAR gamma | + | 0.6855 | 68.55% |
| Honey bee toxicity | - | 0.9756 | 97.56% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7847 | 78.47% |
| Fish aquatic toxicity | + | 0.8916 | 89.16% |
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 | 92.93% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.52% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.50% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.00% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.13% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.25% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.59% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.18% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.26% | 97.29% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.66% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.36% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.75% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.41% | 92.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162818843 |
| LOTUS | LTS0063640 |
| wikiData | Q105372489 |