3-(5-hydroxyheptyl)-4-methyl-2H-furan-5-one
| Internal ID | 9902845c-eb7e-4f11-8588-8e035a740234 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 3-(5-hydroxyheptyl)-4-methyl-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H20O3/c1-3-11(13)7-5-4-6-10-8-15-12(14)9(10)2/h11,13H,3-8H2,1-2H3 |
| InChI Key | RRJPBACYMZWMBB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H20O3 |
| Molecular Weight | 212.28 g/mol |
| Exact Mass | 212.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.8317 | 83.17% |
| Blood Brain Barrier | - | 0.5645 | 56.45% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8066 | 80.66% |
| OATP2B1 inhibitior | - | 0.8463 | 84.63% |
| OATP1B1 inhibitior | + | 0.9554 | 95.54% |
| OATP1B3 inhibitior | + | 0.9666 | 96.66% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5070 | 50.70% |
| BSEP inhibitior | - | 0.6432 | 64.32% |
| P-glycoprotein inhibitior | - | 0.9368 | 93.68% |
| P-glycoprotein substrate | - | 0.7773 | 77.73% |
| CYP3A4 substrate | - | 0.5143 | 51.43% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8700 | 87.00% |
| CYP3A4 inhibition | - | 0.6550 | 65.50% |
| CYP2C9 inhibition | - | 0.8874 | 88.74% |
| CYP2C19 inhibition | - | 0.7538 | 75.38% |
| CYP2D6 inhibition | - | 0.8963 | 89.63% |
| CYP1A2 inhibition | - | 0.7708 | 77.08% |
| CYP2C8 inhibition | - | 0.9569 | 95.69% |
| CYP inhibitory promiscuity | - | 0.8128 | 81.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7013 | 70.13% |
| Eye corrosion | - | 0.9697 | 96.97% |
| Eye irritation | + | 0.8332 | 83.32% |
| Skin irritation | - | 0.5990 | 59.90% |
| Skin corrosion | - | 0.9290 | 92.90% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5505 | 55.05% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6928 | 69.28% |
| skin sensitisation | - | 0.7615 | 76.15% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5322 | 53.22% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.4614 | 46.14% |
| Acute Oral Toxicity (c) | III | 0.6304 | 63.04% |
| Estrogen receptor binding | - | 0.8046 | 80.46% |
| Androgen receptor binding | - | 0.6546 | 65.46% |
| Thyroid receptor binding | - | 0.6324 | 63.24% |
| Glucocorticoid receptor binding | - | 0.7087 | 70.87% |
| Aromatase binding | - | 0.8430 | 84.30% |
| PPAR gamma | - | 0.5748 | 57.48% |
| Honey bee toxicity | - | 0.9691 | 96.91% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9401 | 94.01% |
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 | 97.33% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.83% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.03% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.75% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.71% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.34% | 97.25% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.33% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.56% | 96.47% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.48% | 94.66% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.29% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.01% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.53% | 86.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.50% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14104172 |
| LOTUS | LTS0151349 |
| wikiData | Q105244136 |