4,5,6-Trihydroxy-2-methylcyclohex-2-en-1-one
| Internal ID | bf3e31f7-96c5-4a01-ab44-8e6589376d00 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H10O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,4,6-8,10-11H,1H3 |
| InChI Key | YNPFEYUTCGDFDD-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C7H10O4 |
| Molecular Weight | 158.15 g/mol |
| Exact Mass | 158.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -1.40 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9289 | 92.89% |
| Caco-2 | - | 0.7862 | 78.62% |
| Blood Brain Barrier | - | 0.5629 | 56.29% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7416 | 74.16% |
| OATP2B1 inhibitior | - | 0.8624 | 86.24% |
| OATP1B1 inhibitior | + | 0.9422 | 94.22% |
| OATP1B3 inhibitior | + | 0.9790 | 97.90% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9588 | 95.88% |
| BSEP inhibitior | - | 0.9543 | 95.43% |
| P-glycoprotein inhibitior | - | 0.9659 | 96.59% |
| P-glycoprotein substrate | - | 0.9791 | 97.91% |
| CYP3A4 substrate | - | 0.6575 | 65.75% |
| CYP2C9 substrate | - | 0.7765 | 77.65% |
| CYP2D6 substrate | - | 0.8685 | 86.85% |
| CYP3A4 inhibition | - | 0.8580 | 85.80% |
| CYP2C9 inhibition | - | 0.6952 | 69.52% |
| CYP2C19 inhibition | - | 0.9004 | 90.04% |
| CYP2D6 inhibition | - | 0.9274 | 92.74% |
| CYP1A2 inhibition | - | 0.6935 | 69.35% |
| CYP2C8 inhibition | - | 0.9916 | 99.16% |
| CYP inhibitory promiscuity | - | 0.7271 | 72.71% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7923 | 79.23% |
| Carcinogenicity (trinary) | Non-required | 0.6470 | 64.70% |
| Eye corrosion | - | 0.9129 | 91.29% |
| Eye irritation | - | 0.5274 | 52.74% |
| Skin irritation | + | 0.6068 | 60.68% |
| Skin corrosion | - | 0.7555 | 75.55% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8282 | 82.82% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6283 | 62.83% |
| skin sensitisation | + | 0.6412 | 64.12% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6429 | 64.29% |
| Acute Oral Toxicity (c) | III | 0.5072 | 50.72% |
| Estrogen receptor binding | - | 0.8807 | 88.07% |
| Androgen receptor binding | - | 0.7671 | 76.71% |
| Thyroid receptor binding | - | 0.7811 | 78.11% |
| Glucocorticoid receptor binding | - | 0.9169 | 91.69% |
| Aromatase binding | - | 0.8957 | 89.57% |
| PPAR gamma | - | 0.8527 | 85.27% |
| Honey bee toxicity | - | 0.9480 | 94.80% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8117 | 81.17% |
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 | 89.24% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.86% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.49% | 96.09% |
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 | 22298139 |
| LOTUS | LTS0099500 |
| wikiData | Q104201880 |