(2S)-2-[(6R)-6-hydroxy-6-methyloctyl]-2H-furan-5-one
| Internal ID | 1be35662-65e4-49c8-8a35-6ee1b2fd8dd6 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (2S)-2-[(6R)-6-hydroxy-6-methyloctyl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H22O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h8-9,11,15H,3-7,10H2,1-2H3/t11-,13+/m0/s1 |
| InChI Key | SYVFGLXUEAXFAP-WCQYABFASA-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 | 2.70 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(6R)-6-hydroxy-6-methyloctyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-6r-6-hydroxy-6-methyloctyl-2h-furan-5-one.jpg "2D Structure of (2S)-2-[(6R)-6-hydroxy-6-methyloctyl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.8626 | 86.26% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7008 | 70.08% |
| OATP2B1 inhibitior | - | 0.8483 | 84.83% |
| OATP1B1 inhibitior | + | 0.8316 | 83.16% |
| OATP1B3 inhibitior | + | 0.9221 | 92.21% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8497 | 84.97% |
| P-glycoprotein inhibitior | - | 0.9556 | 95.56% |
| P-glycoprotein substrate | - | 0.8121 | 81.21% |
| CYP3A4 substrate | + | 0.5099 | 50.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9014 | 90.14% |
| CYP3A4 inhibition | - | 0.6883 | 68.83% |
| CYP2C9 inhibition | - | 0.8322 | 83.22% |
| CYP2C19 inhibition | - | 0.7755 | 77.55% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | - | 0.7271 | 72.71% |
| CYP2C8 inhibition | - | 0.8105 | 81.05% |
| CYP inhibitory promiscuity | - | 0.9007 | 90.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6564 | 65.64% |
| Eye corrosion | - | 0.9543 | 95.43% |
| Eye irritation | + | 0.5985 | 59.85% |
| Skin irritation | + | 0.5485 | 54.85% |
| Skin corrosion | - | 0.8758 | 87.58% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5161 | 51.61% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6256 | 62.56% |
| skin sensitisation | + | 0.4866 | 48.66% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5544 | 55.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6554 | 65.54% |
| Acute Oral Toxicity (c) | III | 0.6622 | 66.22% |
| Estrogen receptor binding | - | 0.6529 | 65.29% |
| Androgen receptor binding | - | 0.8055 | 80.55% |
| Thyroid receptor binding | + | 0.5742 | 57.42% |
| Glucocorticoid receptor binding | + | 0.5895 | 58.95% |
| Aromatase binding | - | 0.7788 | 77.88% |
| PPAR gamma | + | 0.5939 | 59.39% |
| Honey bee toxicity | - | 0.9570 | 95.70% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5411 | 54.11% |
| Fish aquatic toxicity | + | 0.9380 | 93.80% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.08% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.73% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.21% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.92% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.26% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.21% | 95.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.04% | 97.29% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.73% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.21% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 92466459 |
| LOTUS | LTS0148695 |
| wikiData | Q105263803 |