(4S)-4,10-dihydroxy-10-methyl-dodec-2-en-1,4-olide
| Internal ID | ade273fb-b951-44bb-bec5-058b327fbfb2 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (5S)-5-hydroxy-5-(6-hydroxy-6-methyloctyl)furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H22O4/c1-3-12(2,15)8-5-4-6-9-13(16)10-7-11(14)17-13/h7,10,15-16H,3-6,8-9H2,1-2H3/t12?,13-/m0/s1 |
| InChI Key | IZLDOOASAKSGBW-ABLWVSNPSA-N |
| Popularity | 4 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 | 1.90 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9772 | 97.72% |
| Caco-2 | + | 0.8941 | 89.41% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6842 | 68.42% |
| OATP2B1 inhibitior | - | 0.8497 | 84.97% |
| OATP1B1 inhibitior | + | 0.9078 | 90.78% |
| OATP1B3 inhibitior | + | 0.9215 | 92.15% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8599 | 85.99% |
| P-glycoprotein inhibitior | - | 0.9433 | 94.33% |
| P-glycoprotein substrate | - | 0.7881 | 78.81% |
| CYP3A4 substrate | + | 0.5287 | 52.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8795 | 87.95% |
| CYP3A4 inhibition | - | 0.6400 | 64.00% |
| CYP2C9 inhibition | - | 0.8515 | 85.15% |
| CYP2C19 inhibition | - | 0.7836 | 78.36% |
| CYP2D6 inhibition | - | 0.9460 | 94.60% |
| CYP1A2 inhibition | - | 0.6998 | 69.98% |
| CYP2C8 inhibition | - | 0.6985 | 69.85% |
| CYP inhibitory promiscuity | - | 0.9149 | 91.49% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6490 | 64.90% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | + | 0.5698 | 56.98% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9022 | 90.22% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4579 | 45.79% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5795 | 57.95% |
| skin sensitisation | - | 0.7757 | 77.57% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4908 | 49.08% |
| Acute Oral Toxicity (c) | III | 0.4426 | 44.26% |
| Estrogen receptor binding | - | 0.6003 | 60.03% |
| Androgen receptor binding | - | 0.7531 | 75.31% |
| Thyroid receptor binding | + | 0.5735 | 57.35% |
| Glucocorticoid receptor binding | + | 0.5944 | 59.44% |
| Aromatase binding | - | 0.6177 | 61.77% |
| PPAR gamma | + | 0.6561 | 65.61% |
| Honey bee toxicity | - | 0.9769 | 97.69% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5974 | 59.74% |
| Fish aquatic toxicity | + | 0.9480 | 94.80% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.20% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.11% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.26% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.30% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.22% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.15% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.66% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.63% | 96.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.48% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.81% | 94.45% |
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 | 53943447 |
| LOTUS | LTS0077733 |
| wikiData | Q105123279 |