3-Isoheptyl-5-methyl-3-oxol-2-one
| Internal ID | 5a998502-bd44-468f-b7bc-3d01cdd759ad |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 2-methyl-4-(5-methylhexyl)-2H-furan-5-one |
| SMILES (Canonical) | CC1C=C(C(=O)O1)CCCCC(C)C |
| SMILES (Isomeric) | CC1C=C(C(=O)O1)CCCCC(C)C |
| InChI | InChI=1S/C12H20O2/c1-9(2)6-4-5-7-11-8-10(3)14-12(11)13/h8-10H,4-7H2,1-3H3 |
| InChI Key | PNVMLBOKJWXOBH-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H20O2 |
| Molecular Weight | 196.29 g/mol |
| Exact Mass | 196.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 3-isoheptyl-5-methyl-3-oxol-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.9130 | 91.30% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5594 | 55.94% |
| OATP2B1 inhibitior | - | 0.8481 | 84.81% |
| OATP1B1 inhibitior | + | 0.9263 | 92.63% |
| OATP1B3 inhibitior | + | 0.9032 | 90.32% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.9498 | 94.98% |
| P-glycoprotein inhibitior | - | 0.9596 | 95.96% |
| P-glycoprotein substrate | - | 0.7949 | 79.49% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5814 | 58.14% |
| CYP2D6 substrate | - | 0.8888 | 88.88% |
| CYP3A4 inhibition | - | 0.8409 | 84.09% |
| CYP2C9 inhibition | - | 0.8543 | 85.43% |
| CYP2C19 inhibition | - | 0.6708 | 67.08% |
| CYP2D6 inhibition | - | 0.9053 | 90.53% |
| CYP1A2 inhibition | + | 0.5680 | 56.80% |
| CYP2C8 inhibition | - | 0.9745 | 97.45% |
| CYP inhibitory promiscuity | - | 0.5757 | 57.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9028 | 90.28% |
| Carcinogenicity (trinary) | Non-required | 0.5483 | 54.83% |
| Eye corrosion | - | 0.8761 | 87.61% |
| Eye irritation | + | 0.8630 | 86.30% |
| Skin irritation | + | 0.6480 | 64.80% |
| Skin corrosion | - | 0.9355 | 93.55% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5292 | 52.92% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | + | 0.6163 | 61.63% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5488 | 54.88% |
| Acute Oral Toxicity (c) | III | 0.7209 | 72.09% |
| Estrogen receptor binding | - | 0.8037 | 80.37% |
| Androgen receptor binding | - | 0.8278 | 82.78% |
| Thyroid receptor binding | - | 0.6878 | 68.78% |
| Glucocorticoid receptor binding | - | 0.6211 | 62.11% |
| Aromatase binding | - | 0.6355 | 63.55% |
| PPAR gamma | - | 0.8830 | 88.30% |
| Honey bee toxicity | - | 0.9095 | 90.95% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9736 | 97.36% |
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 | 92.97% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.89% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.54% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.62% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.27% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.82% | 93.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.05% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.38% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.25% | 93.56% |
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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| PubChem | 101413886 |
| LOTUS | LTS0103037 |
| wikiData | Q105212223 |