(4R,6R)-3,4,6-trihydroxy-2-methylcyclohex-2-en-1-one
| Internal ID | 302a392b-7040-4c7e-9e9f-528ad71c9036 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (4R,6R)-3,4,6-trihydroxy-2-methylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H10O4/c1-3-6(10)4(8)2-5(9)7(3)11/h4-5,8-10H,2H2,1H3/t4-,5-/m1/s1 |
| InChI Key | FSNFAWQNUAVIBX-RFZPGFLSSA-N |
| Popularity | 2 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 | -1.00 |
| Atomic LogP (AlogP) | -0.49 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9261 | 92.61% |
| Caco-2 | - | 0.8802 | 88.02% |
| Blood Brain Barrier | - | 0.5629 | 56.29% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7201 | 72.01% |
| OATP2B1 inhibitior | - | 0.8466 | 84.66% |
| OATP1B1 inhibitior | + | 0.9481 | 94.81% |
| OATP1B3 inhibitior | + | 0.9698 | 96.98% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9588 | 95.88% |
| BSEP inhibitior | - | 0.9343 | 93.43% |
| P-glycoprotein inhibitior | - | 0.9803 | 98.03% |
| P-glycoprotein substrate | - | 0.9617 | 96.17% |
| CYP3A4 substrate | - | 0.6172 | 61.72% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | - | 0.8530 | 85.30% |
| CYP3A4 inhibition | - | 0.9190 | 91.90% |
| CYP2C9 inhibition | - | 0.8927 | 89.27% |
| CYP2C19 inhibition | - | 0.9370 | 93.70% |
| CYP2D6 inhibition | - | 0.9350 | 93.50% |
| CYP1A2 inhibition | - | 0.8869 | 88.69% |
| CYP2C8 inhibition | - | 0.9865 | 98.65% |
| CYP inhibitory promiscuity | - | 0.9209 | 92.09% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6314 | 63.14% |
| Eye corrosion | - | 0.9605 | 96.05% |
| Eye irritation | + | 0.6823 | 68.23% |
| Skin irritation | - | 0.5275 | 52.75% |
| Skin corrosion | - | 0.8519 | 85.19% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7735 | 77.35% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.7033 | 70.33% |
| skin sensitisation | + | 0.5783 | 57.83% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4914 | 49.14% |
| Acute Oral Toxicity (c) | III | 0.5432 | 54.32% |
| Estrogen receptor binding | - | 0.8021 | 80.21% |
| Androgen receptor binding | - | 0.6478 | 64.78% |
| Thyroid receptor binding | - | 0.6408 | 64.08% |
| Glucocorticoid receptor binding | - | 0.7718 | 77.18% |
| Aromatase binding | - | 0.8703 | 87.03% |
| PPAR gamma | - | 0.6385 | 63.85% |
| Honey bee toxicity | - | 0.9434 | 94.34% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.3813 | 38.13% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.58% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.46% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 130753732 |
| LOTUS | LTS0268119 |
| wikiData | Q105000789 |