(2S)-2-(7-hydroxy-6-methyloctyl)-2H-uran-5-one
| Internal ID | 4b846b12-3630-4c44-b291-43f304d9f7b2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2S)-2-(7-hydroxy-6-methyloctyl)-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H22O3/c1-10(11(2)14)6-4-3-5-7-12-8-9-13(15)16-12/h8-12,14H,3-7H2,1-2H3/t10?,11?,12-/m0/s1 |
| InChI Key | AEPMKZIOUKHDOO-MCIGGMRASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H22O3 |
| Molecular Weight | 226.31 g/mol |
| Exact Mass | 226.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| CHEBI:188663 |
| 4,11-dihydroxy-10-methyl-dodec-2-en-1,4-olide |
| (2S)-2-(7-hydroxy-6-methyloctyl)-2H-uran-5-one |
| (5S)-5-(7-Hydroxy-6-methyloctyl)-2(5H)-furanone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | + | 0.7680 | 76.80% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6886 | 68.86% |
| OATP2B1 inhibitior | - | 0.8502 | 85.02% |
| OATP1B1 inhibitior | + | 0.8927 | 89.27% |
| OATP1B3 inhibitior | + | 0.9132 | 91.32% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.9326 | 93.26% |
| P-glycoprotein inhibitior | - | 0.9509 | 95.09% |
| P-glycoprotein substrate | - | 0.8251 | 82.51% |
| CYP3A4 substrate | - | 0.5138 | 51.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8994 | 89.94% |
| CYP3A4 inhibition | - | 0.7932 | 79.32% |
| CYP2C9 inhibition | - | 0.8844 | 88.44% |
| CYP2C19 inhibition | - | 0.8383 | 83.83% |
| CYP2D6 inhibition | - | 0.9426 | 94.26% |
| CYP1A2 inhibition | - | 0.7048 | 70.48% |
| CYP2C8 inhibition | - | 0.9658 | 96.58% |
| CYP inhibitory promiscuity | - | 0.9037 | 90.37% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9528 | 95.28% |
| Carcinogenicity (trinary) | Non-required | 0.6951 | 69.51% |
| Eye corrosion | - | 0.8504 | 85.04% |
| Eye irritation | - | 0.6407 | 64.07% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9054 | 90.54% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6220 | 62.20% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5266 | 52.66% |
| skin sensitisation | - | 0.5981 | 59.81% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5701 | 57.01% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5076 | 50.76% |
| Acute Oral Toxicity (c) | III | 0.7109 | 71.09% |
| Estrogen receptor binding | - | 0.7955 | 79.55% |
| Androgen receptor binding | - | 0.8199 | 81.99% |
| Thyroid receptor binding | - | 0.5115 | 51.15% |
| Glucocorticoid receptor binding | + | 0.5810 | 58.10% |
| Aromatase binding | - | 0.8595 | 85.95% |
| PPAR gamma | - | 0.5831 | 58.31% |
| Honey bee toxicity | - | 0.9380 | 93.80% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6438 | 64.38% |
| Fish aquatic toxicity | + | 0.9385 | 93.85% |
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 | 97.03% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.08% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.80% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.00% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.91% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.13% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.83% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.65% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.09% | 97.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.85% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.48% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10633021 |
| LOTUS | LTS0229768 |
| wikiData | Q105186917 |