(4R,6R)-6-hexadecyl-4-hydroxy-4,6-dimethyl-tetrahydropyran-2-one
| Internal ID | cacecd8b-8c04-4125-acd1-124a64a52c2b |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (4R,6R)-6-hexadecyl-4-hydroxy-4,6-dimethyloxan-2-one |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCC1(CC(CC(=O)O1)(C)O)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC[C@@]1(C[C@@](CC(=O)O1)(C)O)C |
| InChI | InChI=1S/C23H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(3)20-22(2,25)19-21(24)26-23/h25H,4-20H2,1-3H3/t22-,23+/m0/s1 |
| InChI Key | URHXXBPKNSVSQN-XZOQPEGZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H44O3 |
| Molecular Weight | 368.60 g/mol |
| Exact Mass | 368.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 6.70 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| (4R,6R)-6-hexadecyl-4-hydroxy-4,6-dimethyl-tetrahydropyran-2-one |
| (4R,6R)-6-Hexadecyl-4-hydroxy-4,6-dimethyltetrahydro-2H-pyran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9761 | 97.61% |
| Caco-2 | + | 0.6969 | 69.69% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6662 | 66.62% |
| OATP2B1 inhibitior | - | 0.8524 | 85.24% |
| OATP1B1 inhibitior | + | 0.8978 | 89.78% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.5970 | 59.70% |
| P-glycoprotein inhibitior | - | 0.7377 | 73.77% |
| P-glycoprotein substrate | - | 0.8491 | 84.91% |
| CYP3A4 substrate | - | 0.5111 | 51.11% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.8660 | 86.60% |
| CYP3A4 inhibition | - | 0.7582 | 75.82% |
| CYP2C9 inhibition | - | 0.7781 | 77.81% |
| CYP2C19 inhibition | - | 0.8100 | 81.00% |
| CYP2D6 inhibition | - | 0.9439 | 94.39% |
| CYP1A2 inhibition | - | 0.8724 | 87.24% |
| CYP2C8 inhibition | - | 0.9094 | 90.94% |
| CYP inhibitory promiscuity | - | 0.9729 | 97.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9115 | 91.15% |
| Carcinogenicity (trinary) | Non-required | 0.6954 | 69.54% |
| Eye corrosion | - | 0.9472 | 94.72% |
| Eye irritation | + | 0.6573 | 65.73% |
| Skin irritation | - | 0.5433 | 54.33% |
| Skin corrosion | - | 0.8840 | 88.40% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4761 | 47.61% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5276 | 52.76% |
| skin sensitisation | - | 0.6272 | 62.72% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5802 | 58.02% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7782 | 77.82% |
| Acute Oral Toxicity (c) | III | 0.7554 | 75.54% |
| Estrogen receptor binding | - | 0.5932 | 59.32% |
| Androgen receptor binding | + | 0.5325 | 53.25% |
| Thyroid receptor binding | + | 0.6101 | 61.01% |
| Glucocorticoid receptor binding | - | 0.5460 | 54.60% |
| Aromatase binding | - | 0.6001 | 60.01% |
| PPAR gamma | - | 0.5095 | 50.95% |
| Honey bee toxicity | - | 0.9845 | 98.45% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.8264 | 82.64% |
| Fish aquatic toxicity | + | 0.7480 | 74.80% |
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 | 96.53% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.19% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.90% | 98.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.48% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.47% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.43% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.05% | 92.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.59% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.88% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.73% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.09% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.66% | 86.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.75% | 91.81% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.24% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.12% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 49831545 |
| LOTUS | LTS0169808 |
| wikiData | Q105277787 |