3,5-dibutyl-2-hydroxy-6-(6-oxoundecan-5-yl)pyran-4-one
| Internal ID | c62a60eb-c455-4375-895f-337533a668e9 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 3,5-dibutyl-2-hydroxy-6-(6-oxoundecan-5-yl)pyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H40O4/c1-5-9-13-17-21(25)18(14-10-6-2)23-19(15-11-7-3)22(26)20(16-12-8-4)24(27)28-23/h18,27H,5-17H2,1-4H3 |
| InChI Key | XLPNWADANBIMIS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H40O4 |
| Molecular Weight | 392.60 g/mol |
| Exact Mass | 392.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 6.45 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9477 | 94.77% |
| Caco-2 | + | 0.7208 | 72.08% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8485 | 84.85% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.8195 | 81.95% |
| OATP1B3 inhibitior | + | 0.8714 | 87.14% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7281 | 72.81% |
| P-glycoprotein inhibitior | - | 0.6208 | 62.08% |
| P-glycoprotein substrate | - | 0.6690 | 66.90% |
| CYP3A4 substrate | + | 0.5059 | 50.59% |
| CYP2C9 substrate | + | 0.6467 | 64.67% |
| CYP2D6 substrate | - | 0.8344 | 83.44% |
| CYP3A4 inhibition | - | 0.5603 | 56.03% |
| CYP2C9 inhibition | - | 0.7899 | 78.99% |
| CYP2C19 inhibition | - | 0.5579 | 55.79% |
| CYP2D6 inhibition | - | 0.9272 | 92.72% |
| CYP1A2 inhibition | - | 0.6496 | 64.96% |
| CYP2C8 inhibition | - | 0.7245 | 72.45% |
| CYP inhibitory promiscuity | - | 0.9345 | 93.45% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8715 | 87.15% |
| Carcinogenicity (trinary) | Non-required | 0.7452 | 74.52% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | + | 0.6369 | 63.69% |
| Skin irritation | - | 0.7445 | 74.45% |
| Skin corrosion | - | 0.8671 | 86.71% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4513 | 45.13% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6018 | 60.18% |
| skin sensitisation | - | 0.8391 | 83.91% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5070 | 50.70% |
| Acute Oral Toxicity (c) | III | 0.5206 | 52.06% |
| Estrogen receptor binding | - | 0.4803 | 48.03% |
| Androgen receptor binding | + | 0.6531 | 65.31% |
| Thyroid receptor binding | - | 0.5333 | 53.33% |
| Glucocorticoid receptor binding | + | 0.6555 | 65.55% |
| Aromatase binding | - | 0.7567 | 75.67% |
| PPAR gamma | + | 0.7688 | 76.88% |
| Honey bee toxicity | - | 0.9663 | 96.63% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6191 | 61.91% |
| Fish aquatic toxicity | + | 0.9913 | 99.13% |
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 | 98.76% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.25% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.96% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.84% | 90.71% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.83% | 92.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.55% | 94.73% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.43% | 85.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.38% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.74% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.55% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.62% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.80% | 93.31% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.05% | 97.21% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.30% | 91.81% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.33% | 92.08% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.55% | 96.37% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.53% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.22% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.22% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.22% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 129277 |
| LOTUS | LTS0126222 |
| wikiData | Q72465289 |