2,2-Dimethyl-5-phenyloxolan-3-one
| Internal ID | 3abc033a-62f1-45c0-9fdd-884ad637d97f |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones |
| IUPAC Name | 2,2-dimethyl-5-phenyloxolan-3-one |
| SMILES (Canonical) | CC1(C(=O)CC(O1)C2=CC=CC=C2)C |
| SMILES (Isomeric) | CC1(C(=O)CC(O1)C2=CC=CC=C2)C |
| InChI | InChI=1S/C12H14O2/c1-12(2)11(13)8-10(14-12)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3 |
| InChI Key | BPOHJJWGUCBNFI-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C12H14O2 |
| Molecular Weight | 190.24 g/mol |
| Exact Mass | 190.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 2,2-DIMETHYL-5-PHENYLDIHYDROFURAN-3(2H)-ONE |
| 2,2-dimethyl-5-phenyloxolan-3-one |
| 2,2-Dimethyl-5-phenyldihydro-3(2H)-furanone |
| CHEMBRDG-BB 5106458 |
| SCHEMBL4883415 |
| DTXSID80340971 |
| BPOHJJWGUCBNFI-UHFFFAOYSA-N |
| HMS1682G01 |
| MFCD00463229 |
| AKOS000591345 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.6222 | 62.22% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7810 | 78.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9508 | 95.08% |
| OATP1B3 inhibitior | + | 0.9569 | 95.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8686 | 86.86% |
| P-glycoprotein inhibitior | - | 0.9782 | 97.82% |
| P-glycoprotein substrate | - | 0.9688 | 96.88% |
| CYP3A4 substrate | - | 0.6117 | 61.17% |
| CYP2C9 substrate | - | 0.7928 | 79.28% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.8770 | 87.70% |
| CYP2C9 inhibition | - | 0.8431 | 84.31% |
| CYP2C19 inhibition | - | 0.6158 | 61.58% |
| CYP2D6 inhibition | - | 0.9486 | 94.86% |
| CYP1A2 inhibition | - | 0.6899 | 68.99% |
| CYP2C8 inhibition | - | 0.8498 | 84.98% |
| CYP inhibitory promiscuity | - | 0.7187 | 71.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.4970 | 49.70% |
| Eye corrosion | - | 0.9095 | 90.95% |
| Eye irritation | - | 0.7813 | 78.13% |
| Skin irritation | + | 0.5089 | 50.89% |
| Skin corrosion | - | 0.8359 | 83.59% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4868 | 48.68% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5892 | 58.92% |
| skin sensitisation | + | 0.6664 | 66.64% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7417 | 74.17% |
| Acute Oral Toxicity (c) | III | 0.6643 | 66.43% |
| Estrogen receptor binding | - | 0.7485 | 74.85% |
| Androgen receptor binding | - | 0.5958 | 59.58% |
| Thyroid receptor binding | - | 0.8585 | 85.85% |
| Glucocorticoid receptor binding | - | 0.8896 | 88.96% |
| Aromatase binding | - | 0.7865 | 78.65% |
| PPAR gamma | - | 0.7196 | 71.96% |
| Honey bee toxicity | - | 0.9572 | 95.72% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7426 | 74.26% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.37% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.26% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.64% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.26% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.74% | 99.23% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 86.26% | 92.51% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.00% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.84% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.71% | 85.14% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.63% | 85.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.55% | 94.73% |
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 | 568892 |
| LOTUS | LTS0204670 |
| wikiData | Q82110864 |