(4S)-4,8,10-trihydroxy-10-methyldodec-2-en-1,4-olide
| Internal ID | 47f885c0-2ba2-47f0-9d29-4a088ab9883b |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (2S)-2-(4,6-dihydroxy-6-methyloctyl)-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H22O4/c1-3-13(2,16)9-10(14)5-4-6-11-7-8-12(15)17-11/h7-8,10-11,14,16H,3-6,9H2,1-2H3/t10?,11-,13?/m0/s1 |
| InChI Key | OJEJTWIXIOYTDZ-AKJDGMEZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H22O4 |
| Molecular Weight | 242.31 g/mol |
| Exact Mass | 242.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9475 | 94.75% |
| Caco-2 | + | 0.7888 | 78.88% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6326 | 63.26% |
| OATP2B1 inhibitior | - | 0.8487 | 84.87% |
| OATP1B1 inhibitior | + | 0.8578 | 85.78% |
| OATP1B3 inhibitior | + | 0.9299 | 92.99% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7528 | 75.28% |
| P-glycoprotein inhibitior | - | 0.9447 | 94.47% |
| P-glycoprotein substrate | - | 0.6950 | 69.50% |
| CYP3A4 substrate | + | 0.5510 | 55.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8951 | 89.51% |
| CYP3A4 inhibition | - | 0.6175 | 61.75% |
| CYP2C9 inhibition | - | 0.8061 | 80.61% |
| CYP2C19 inhibition | - | 0.7684 | 76.84% |
| CYP2D6 inhibition | - | 0.9401 | 94.01% |
| CYP1A2 inhibition | - | 0.6695 | 66.95% |
| CYP2C8 inhibition | - | 0.8947 | 89.47% |
| CYP inhibitory promiscuity | - | 0.8819 | 88.19% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6791 | 67.91% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.6939 | 69.39% |
| Skin irritation | - | 0.5206 | 52.06% |
| Skin corrosion | - | 0.9023 | 90.23% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6647 | 66.47% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5326 | 53.26% |
| skin sensitisation | - | 0.7796 | 77.96% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7661 | 76.61% |
| Acute Oral Toxicity (c) | III | 0.4927 | 49.27% |
| Estrogen receptor binding | - | 0.5930 | 59.30% |
| Androgen receptor binding | - | 0.8576 | 85.76% |
| Thyroid receptor binding | + | 0.5374 | 53.74% |
| Glucocorticoid receptor binding | + | 0.5497 | 54.97% |
| Aromatase binding | - | 0.7611 | 76.11% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9338 | 93.38% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9363 | 93.63% |
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 | 97.60% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.74% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.48% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.13% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.11% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.52% | 85.14% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.84% | 97.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.84% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.45% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.36% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.58% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 86279868 |
| LOTUS | LTS0071517 |
| wikiData | Q75068998 |