5-Hydroxy-4-(hydroxymethyl)-2-(3-methylbut-2-en-1-yl)cyclohex-4-en-1-one
| Internal ID | b73b4211-6a94-4174-b787-038bcf8e81b0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 3-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)cyclohex-3-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18O3/c1-8(2)3-4-9-5-10(7-13)12(15)6-11(9)14/h3,9,13,15H,4-7H2,1-2H3 |
| InChI Key | AOCYGIDOALPLJA-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H18O3 |
| Molecular Weight | 210.27 g/mol |
| Exact Mass | 210.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.13 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| RefChem:102798 |
| 3-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)cyclohex-3-en-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | + | 0.6522 | 65.22% |
| Blood Brain Barrier | - | 0.5451 | 54.51% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8844 | 88.44% |
| OATP2B1 inhibitior | - | 0.8487 | 84.87% |
| OATP1B1 inhibitior | + | 0.9201 | 92.01% |
| OATP1B3 inhibitior | + | 0.9628 | 96.28% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7680 | 76.80% |
| BSEP inhibitior | - | 0.9542 | 95.42% |
| P-glycoprotein inhibitior | - | 0.9789 | 97.89% |
| P-glycoprotein substrate | - | 0.8651 | 86.51% |
| CYP3A4 substrate | - | 0.5709 | 57.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8172 | 81.72% |
| CYP3A4 inhibition | - | 0.8448 | 84.48% |
| CYP2C9 inhibition | - | 0.7906 | 79.06% |
| CYP2C19 inhibition | - | 0.6947 | 69.47% |
| CYP2D6 inhibition | - | 0.8106 | 81.06% |
| CYP1A2 inhibition | - | 0.7831 | 78.31% |
| CYP2C8 inhibition | - | 0.9735 | 97.35% |
| CYP inhibitory promiscuity | - | 0.8227 | 82.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.7378 | 73.78% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | + | 0.9359 | 93.59% |
| Skin irritation | - | 0.7460 | 74.60% |
| Skin corrosion | - | 0.9455 | 94.55% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4102 | 41.02% |
| Micronuclear | - | 0.8326 | 83.26% |
| Hepatotoxicity | + | 0.5087 | 50.87% |
| skin sensitisation | - | 0.6197 | 61.97% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5901 | 59.01% |
| Acute Oral Toxicity (c) | III | 0.6688 | 66.88% |
| Estrogen receptor binding | - | 0.6570 | 65.70% |
| Androgen receptor binding | - | 0.6465 | 64.65% |
| Thyroid receptor binding | - | 0.5980 | 59.80% |
| Glucocorticoid receptor binding | - | 0.5872 | 58.72% |
| Aromatase binding | - | 0.7025 | 70.25% |
| PPAR gamma | - | 0.6307 | 63.07% |
| Honey bee toxicity | - | 0.9006 | 90.06% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9230 | 92.30% |
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 | 96.47% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.42% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.72% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.89% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.88% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.26% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.34% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.30% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584966 |
| LOTUS | LTS0050497 |
| wikiData | Q77379302 |