6-Hydroxy-5-(1-hydroxy-2-oxopropyl)-4-prop-1-enylcyclohex-2-en-1-one
| Internal ID | 0d142112-e935-4d00-acec-2954134bc20d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 6-hydroxy-5-(1-hydroxy-2-oxopropyl)-4-prop-1-enylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H16O4/c1-3-4-8-5-6-9(14)12(16)10(8)11(15)7(2)13/h3-6,8,10-12,15-16H,1-2H3 |
| InChI Key | SSXSKRMBIBHWCM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16O4 |
| Molecular Weight | 224.25 g/mol |
| Exact Mass | 224.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8881 | 88.81% |
| Caco-2 | - | 0.6479 | 64.79% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7775 | 77.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8772 | 87.72% |
| OATP1B3 inhibitior | + | 0.9703 | 97.03% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.8933 | 89.33% |
| P-glycoprotein inhibitior | - | 0.9521 | 95.21% |
| P-glycoprotein substrate | - | 0.8325 | 83.25% |
| CYP3A4 substrate | - | 0.5324 | 53.24% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8812 | 88.12% |
| CYP3A4 inhibition | - | 0.6791 | 67.91% |
| CYP2C9 inhibition | - | 0.7600 | 76.00% |
| CYP2C19 inhibition | - | 0.8909 | 89.09% |
| CYP2D6 inhibition | - | 0.8650 | 86.50% |
| CYP1A2 inhibition | - | 0.9041 | 90.41% |
| CYP2C8 inhibition | - | 0.9608 | 96.08% |
| CYP inhibitory promiscuity | - | 0.9108 | 91.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7825 | 78.25% |
| Carcinogenicity (trinary) | Non-required | 0.7406 | 74.06% |
| Eye corrosion | - | 0.8146 | 81.46% |
| Eye irritation | - | 0.8983 | 89.83% |
| Skin irritation | + | 0.6275 | 62.75% |
| Skin corrosion | - | 0.6707 | 67.07% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8063 | 80.63% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.5226 | 52.26% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5415 | 54.15% |
| Acute Oral Toxicity (c) | III | 0.6810 | 68.10% |
| Estrogen receptor binding | - | 0.8421 | 84.21% |
| Androgen receptor binding | - | 0.8141 | 81.41% |
| Thyroid receptor binding | - | 0.7060 | 70.60% |
| Glucocorticoid receptor binding | - | 0.6849 | 68.49% |
| Aromatase binding | - | 0.8448 | 84.48% |
| PPAR gamma | - | 0.8301 | 83.01% |
| Honey bee toxicity | - | 0.8931 | 89.31% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6152 | 61.52% |
| Fish aquatic toxicity | + | 0.8146 | 81.46% |
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 | 95.92% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.80% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.34% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.31% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.72% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.25% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.57% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.82% | 99.17% |
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 | 163037065 |
| LOTUS | LTS0022289 |
| wikiData | Q104197623 |