(4S,5R)-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
| Internal ID | 8126b472-f9e4-43ad-91a8-8f2292a83f8f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (4S,5R)-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H12O4/c1-8(11)4-5(9)3-6(12-2)7(8)10/h3,7,10-11H,4H2,1-2H3/t7-,8-/m1/s1 |
| InChI Key | WJKXLOGUCSSDAB-HTQZYQBOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H12O4 |
| Molecular Weight | 172.18 g/mol |
| Exact Mass | 172.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -0.40 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9689 | 96.89% |
| Caco-2 | + | 0.5843 | 58.43% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8114 | 81.14% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.9642 | 96.42% |
| OATP1B3 inhibitior | + | 0.9696 | 96.96% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9412 | 94.12% |
| P-glycoprotein inhibitior | - | 0.9643 | 96.43% |
| P-glycoprotein substrate | - | 0.9361 | 93.61% |
| CYP3A4 substrate | - | 0.5145 | 51.45% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8524 | 85.24% |
| CYP3A4 inhibition | - | 0.9164 | 91.64% |
| CYP2C9 inhibition | - | 0.9406 | 94.06% |
| CYP2C19 inhibition | - | 0.8766 | 87.66% |
| CYP2D6 inhibition | - | 0.9350 | 93.50% |
| CYP1A2 inhibition | - | 0.8900 | 89.00% |
| CYP2C8 inhibition | - | 0.9822 | 98.22% |
| CYP inhibitory promiscuity | - | 0.9749 | 97.49% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8743 | 87.43% |
| Carcinogenicity (trinary) | Non-required | 0.5704 | 57.04% |
| Eye corrosion | - | 0.9623 | 96.23% |
| Eye irritation | + | 0.6084 | 60.84% |
| Skin irritation | - | 0.6391 | 63.91% |
| Skin corrosion | - | 0.9161 | 91.61% |
| Ames mutagenesis | - | 0.7854 | 78.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7995 | 79.95% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.5524 | 55.24% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5521 | 55.21% |
| Acute Oral Toxicity (c) | III | 0.5129 | 51.29% |
| Estrogen receptor binding | - | 0.7673 | 76.73% |
| Androgen receptor binding | - | 0.5871 | 58.71% |
| Thyroid receptor binding | - | 0.7402 | 74.02% |
| Glucocorticoid receptor binding | - | 0.7318 | 73.18% |
| Aromatase binding | - | 0.9057 | 90.57% |
| PPAR gamma | - | 0.7124 | 71.24% |
| Honey bee toxicity | - | 0.8904 | 89.04% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7001 | 70.01% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.45% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.05% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.63% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.59% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.44% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.52% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.47% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.73% | 85.30% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.67% | 96.77% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.57% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.81% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.46% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.22% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.52% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101371409 |
| LOTUS | LTS0235629 |
| wikiData | Q105306901 |