4-dodecanoyl-5-hydroxy-2-methylidenefuran-3-one
| Internal ID | 6003451c-f7f8-4d4a-8d57-76412dbb8c72 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones |
| IUPAC Name | 4-dodecanoyl-5-hydroxy-2-methylidenefuran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-10-11-12-14(18)15-16(19)13(2)21-17(15)20/h20H,2-12H2,1H3 |
| InChI Key | ONFNWKFYRIEXCK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26O4 |
| Molecular Weight | 294.40 g/mol |
| Exact Mass | 294.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 4.36 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9495 | 94.95% |
| Caco-2 | + | 0.5190 | 51.90% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7014 | 70.14% |
| OATP2B1 inhibitior | - | 0.8517 | 85.17% |
| OATP1B1 inhibitior | + | 0.8225 | 82.25% |
| OATP1B3 inhibitior | + | 0.9297 | 92.97% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7180 | 71.80% |
| P-glycoprotein inhibitior | - | 0.8071 | 80.71% |
| P-glycoprotein substrate | - | 0.8455 | 84.55% |
| CYP3A4 substrate | - | 0.5642 | 56.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8551 | 85.51% |
| CYP3A4 inhibition | - | 0.6323 | 63.23% |
| CYP2C9 inhibition | - | 0.8536 | 85.36% |
| CYP2C19 inhibition | - | 0.6312 | 63.12% |
| CYP2D6 inhibition | - | 0.8944 | 89.44% |
| CYP1A2 inhibition | - | 0.6059 | 60.59% |
| CYP2C8 inhibition | - | 0.8767 | 87.67% |
| CYP inhibitory promiscuity | - | 0.9019 | 90.19% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6339 | 63.39% |
| Eye corrosion | - | 0.9633 | 96.33% |
| Eye irritation | + | 0.9557 | 95.57% |
| Skin irritation | + | 0.6204 | 62.04% |
| Skin corrosion | - | 0.8893 | 88.93% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5383 | 53.83% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8378 | 83.78% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7398 | 73.98% |
| Acute Oral Toxicity (c) | III | 0.5831 | 58.31% |
| Estrogen receptor binding | - | 0.6253 | 62.53% |
| Androgen receptor binding | - | 0.5894 | 58.94% |
| Thyroid receptor binding | + | 0.5889 | 58.89% |
| Glucocorticoid receptor binding | - | 0.6215 | 62.15% |
| Aromatase binding | - | 0.6847 | 68.47% |
| PPAR gamma | + | 0.8060 | 80.60% |
| Honey bee toxicity | - | 0.9778 | 97.78% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7468 | 74.68% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 | 95.15% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.15% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.50% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.35% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.17% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.33% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.16% | 85.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.78% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.49% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.48% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.36% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.48% | 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 | 195443 |
| LOTUS | LTS0025590 |
| wikiData | Q105194651 |