4-Hydroxy-2-propylcyclonon-2-ene-1,5-dione
| Internal ID | e416d0fe-5718-49e7-9a6c-0bf9b88319ae |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 4-hydroxy-2-propylcyclonon-2-ene-1,5-dione |
| SMILES (Canonical) | CCCC1=CC(C(=O)CCCCC1=O)O |
| SMILES (Isomeric) | CCCC1=CC(C(=O)CCCCC1=O)O |
| InChI | InChI=1S/C12H18O3/c1-2-5-9-8-12(15)11(14)7-4-3-6-10(9)13/h8,12,15H,2-7H2,1H3 |
| InChI Key | SHBIDJYLDPOJLG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H18O3 |
| Molecular Weight | 210.27 g/mol |
| Exact Mass | 210.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.79 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.7998 | 79.98% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8583 | 85.83% |
| OATP2B1 inhibitior | - | 0.8458 | 84.58% |
| OATP1B1 inhibitior | + | 0.8945 | 89.45% |
| OATP1B3 inhibitior | + | 0.9658 | 96.58% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8940 | 89.40% |
| P-glycoprotein inhibitior | - | 0.9490 | 94.90% |
| P-glycoprotein substrate | - | 0.8804 | 88.04% |
| CYP3A4 substrate | - | 0.5966 | 59.66% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.8454 | 84.54% |
| CYP3A4 inhibition | - | 0.8152 | 81.52% |
| CYP2C9 inhibition | - | 0.8555 | 85.55% |
| CYP2C19 inhibition | - | 0.8821 | 88.21% |
| CYP2D6 inhibition | - | 0.8483 | 84.83% |
| CYP1A2 inhibition | - | 0.7771 | 77.71% |
| CYP2C8 inhibition | - | 0.9565 | 95.65% |
| CYP inhibitory promiscuity | - | 0.8763 | 87.63% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.5777 | 57.77% |
| Eye corrosion | - | 0.9173 | 91.73% |
| Eye irritation | + | 0.9383 | 93.83% |
| Skin irritation | - | 0.5625 | 56.25% |
| Skin corrosion | - | 0.9108 | 91.08% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7643 | 76.43% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6585 | 65.85% |
| skin sensitisation | + | 0.5576 | 55.76% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7362 | 73.62% |
| Acute Oral Toxicity (c) | III | 0.5471 | 54.71% |
| Estrogen receptor binding | - | 0.8788 | 87.88% |
| Androgen receptor binding | - | 0.8529 | 85.29% |
| Thyroid receptor binding | - | 0.8195 | 81.95% |
| Glucocorticoid receptor binding | - | 0.7944 | 79.44% |
| Aromatase binding | - | 0.8959 | 89.59% |
| PPAR gamma | - | 0.8098 | 80.98% |
| Honey bee toxicity | - | 0.9526 | 95.26% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6132 | 61.32% |
| Fish aquatic toxicity | + | 0.9562 | 95.62% |
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 | 97.02% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.43% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.32% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.25% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.56% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.87% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.85% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.53% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.32% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.02% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.40% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85157457 |
| LOTUS | LTS0240721 |
| wikiData | Q104171408 |