2-Butan-2-yl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one
| Internal ID | 3a1dcbaa-0c64-47c1-a8a5-a0978b603d39 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 2-butan-2-yl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H28O3/c1-7-9(3)15-11(5)14(18)12(6)16(19-15)10(4)13(17)8-2/h9-11,13,15,17H,7-8H2,1-6H3 |
| InChI Key | WMORWJLHTDSVLB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H28O3 |
| Molecular Weight | 268.39 g/mol |
| Exact Mass | 268.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.8354 | 83.54% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5795 | 57.95% |
| OATP2B1 inhibitior | - | 0.8477 | 84.77% |
| OATP1B1 inhibitior | + | 0.8938 | 89.38% |
| OATP1B3 inhibitior | + | 0.9729 | 97.29% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8622 | 86.22% |
| P-glycoprotein inhibitior | - | 0.7540 | 75.40% |
| P-glycoprotein substrate | - | 0.8416 | 84.16% |
| CYP3A4 substrate | - | 0.5875 | 58.75% |
| CYP2C9 substrate | - | 0.7896 | 78.96% |
| CYP2D6 substrate | - | 0.8477 | 84.77% |
| CYP3A4 inhibition | - | 0.7912 | 79.12% |
| CYP2C9 inhibition | - | 0.9127 | 91.27% |
| CYP2C19 inhibition | - | 0.6836 | 68.36% |
| CYP2D6 inhibition | - | 0.9326 | 93.26% |
| CYP1A2 inhibition | - | 0.8196 | 81.96% |
| CYP2C8 inhibition | - | 0.9766 | 97.66% |
| CYP inhibitory promiscuity | - | 0.8306 | 83.06% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8113 | 81.13% |
| Carcinogenicity (trinary) | Non-required | 0.5999 | 59.99% |
| Eye corrosion | - | 0.9642 | 96.42% |
| Eye irritation | - | 0.8294 | 82.94% |
| Skin irritation | + | 0.5762 | 57.62% |
| Skin corrosion | - | 0.9164 | 91.64% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7052 | 70.52% |
| Micronuclear | - | 0.7341 | 73.41% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | + | 0.5598 | 55.98% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6168 | 61.68% |
| Acute Oral Toxicity (c) | III | 0.6777 | 67.77% |
| Estrogen receptor binding | + | 0.5884 | 58.84% |
| Androgen receptor binding | - | 0.5702 | 57.02% |
| Thyroid receptor binding | + | 0.6860 | 68.60% |
| Glucocorticoid receptor binding | - | 0.5814 | 58.14% |
| Aromatase binding | - | 0.8781 | 87.81% |
| PPAR gamma | - | 0.6948 | 69.48% |
| Honey bee toxicity | - | 0.9338 | 93.38% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.7314 | 73.14% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.89% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.76% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.56% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.60% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.37% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.53% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.25% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.07% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.04% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.30% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 72985688 |
| LOTUS | LTS0246447 |
| wikiData | Q105308732 |