4,5-Dihydroxy-3-methyl-cyclohex-2-enone
| Internal ID | 411facf6-db51-4e1e-84ba-2fdb58b18251 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (4S,5S)-4,5-dihydroxy-3-methylcyclohex-2-en-1-one |
| SMILES (Canonical) | CC1=CC(=O)CC(C1O)O |
| SMILES (Isomeric) | CC1=CC(=O)C[C@@H]([C@H]1O)O |
| InChI | InChI=1S/C7H10O3/c1-4-2-5(8)3-6(9)7(4)10/h2,6-7,9-10H,3H2,1H3/t6-,7-/m0/s1 |
| InChI Key | XSYRJOIWCRQUFK-BQBZGAKWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H10O3 |
| Molecular Weight | 142.15 g/mol |
| Exact Mass | 142.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -0.37 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | - | 0.5142 | 51.42% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8111 | 81.11% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9612 | 96.12% |
| OATP1B3 inhibitior | + | 0.9711 | 97.11% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9383 | 93.83% |
| P-glycoprotein inhibitior | - | 0.9793 | 97.93% |
| P-glycoprotein substrate | - | 0.9412 | 94.12% |
| CYP3A4 substrate | - | 0.6558 | 65.58% |
| CYP2C9 substrate | - | 0.7587 | 75.87% |
| CYP2D6 substrate | - | 0.8501 | 85.01% |
| CYP3A4 inhibition | - | 0.9507 | 95.07% |
| CYP2C9 inhibition | - | 0.9147 | 91.47% |
| CYP2C19 inhibition | - | 0.9306 | 93.06% |
| CYP2D6 inhibition | - | 0.9450 | 94.50% |
| CYP1A2 inhibition | - | 0.8975 | 89.75% |
| CYP2C8 inhibition | - | 0.9971 | 99.71% |
| CYP inhibitory promiscuity | - | 0.9287 | 92.87% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5447 | 54.47% |
| Eye corrosion | - | 0.8886 | 88.86% |
| Eye irritation | + | 0.7624 | 76.24% |
| Skin irritation | + | 0.5716 | 57.16% |
| Skin corrosion | - | 0.7874 | 78.74% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8142 | 81.42% |
| Micronuclear | + | 0.5332 | 53.32% |
| Hepatotoxicity | + | 0.5442 | 54.42% |
| skin sensitisation | + | 0.6802 | 68.02% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4536 | 45.36% |
| Acute Oral Toxicity (c) | III | 0.5598 | 55.98% |
| Estrogen receptor binding | - | 0.9219 | 92.19% |
| Androgen receptor binding | - | 0.7648 | 76.48% |
| Thyroid receptor binding | - | 0.8695 | 86.95% |
| Glucocorticoid receptor binding | - | 0.8303 | 83.03% |
| Aromatase binding | - | 0.9284 | 92.84% |
| PPAR gamma | - | 0.7988 | 79.88% |
| Honey bee toxicity | - | 0.9600 | 96.00% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.3935 | 39.35% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.18% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.10% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.35% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.66% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.40% | 86.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.95% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.68% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.28% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.11% | 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 | 102455620 |
| LOTUS | LTS0181207 |
| wikiData | Q77565444 |