(3R,4S,5S)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one
| Internal ID | ab7b231b-09e9-4773-998a-d144691845f2 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (3R,4S,5S)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one |
| SMILES (Canonical) | CCCCCCCCCCCCCCC1C(C(OC1=O)C)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCC[C@@H]1[C@@H]([C@@H](OC1=O)C)O |
| InChI | InChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h16-18,20H,3-15H2,1-2H3/t16-,17+,18+/m0/s1 |
| InChI Key | BEEKFGLUGMQFSX-RCCFBDPRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H36O3 |
| Molecular Weight | 312.50 g/mol |
| Exact Mass | 312.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 5.00 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9754 | 97.54% |
| Caco-2 | + | 0.5575 | 55.75% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6861 | 68.61% |
| OATP2B1 inhibitior | - | 0.8489 | 84.89% |
| OATP1B1 inhibitior | + | 0.8749 | 87.49% |
| OATP1B3 inhibitior | + | 0.9301 | 93.01% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5889 | 58.89% |
| P-glycoprotein inhibitior | - | 0.7570 | 75.70% |
| P-glycoprotein substrate | - | 0.8261 | 82.61% |
| CYP3A4 substrate | - | 0.5778 | 57.78% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8546 | 85.46% |
| CYP3A4 inhibition | - | 0.7018 | 70.18% |
| CYP2C9 inhibition | - | 0.7288 | 72.88% |
| CYP2C19 inhibition | - | 0.6192 | 61.92% |
| CYP2D6 inhibition | - | 0.9079 | 90.79% |
| CYP1A2 inhibition | - | 0.6558 | 65.58% |
| CYP2C8 inhibition | - | 0.9661 | 96.61% |
| CYP inhibitory promiscuity | - | 0.8565 | 85.65% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6450 | 64.50% |
| Eye corrosion | - | 0.9177 | 91.77% |
| Eye irritation | + | 0.6773 | 67.73% |
| Skin irritation | - | 0.5190 | 51.90% |
| Skin corrosion | - | 0.8457 | 84.57% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5340 | 53.40% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6883 | 68.83% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6201 | 62.01% |
| Acute Oral Toxicity (c) | III | 0.5904 | 59.04% |
| Estrogen receptor binding | - | 0.7291 | 72.91% |
| Androgen receptor binding | - | 0.5127 | 51.27% |
| Thyroid receptor binding | + | 0.6214 | 62.14% |
| Glucocorticoid receptor binding | - | 0.5517 | 55.17% |
| Aromatase binding | - | 0.8486 | 84.86% |
| PPAR gamma | + | 0.6818 | 68.18% |
| Honey bee toxicity | - | 0.9755 | 97.55% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.7483 | 74.83% |
| Fish aquatic toxicity | + | 0.9631 | 96.31% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.60% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.92% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.40% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.87% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.91% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.06% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.42% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.49% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.74% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.01% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.69% | 100.00% |
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