6-[2-(Hydroxymethyl)-1-methyl-4-oxocyclopent-2-en-1-yl]-3,6-dimethylcyclohex-2-en-1-one
| Internal ID | f10729a0-32ff-468f-abec-f4f3f4d8d2cd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 6-[2-(hydroxymethyl)-1-methyl-4-oxocyclopent-2-en-1-yl]-3,6-dimethylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O3/c1-10-4-5-14(2,13(18)6-10)15(3)8-12(17)7-11(15)9-16/h6-7,16H,4-5,8-9H2,1-3H3 |
| InChI Key | GOQZYDXUKMIZMG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 2.20 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 6-[2-(Hydroxymethyl)-1-methyl-4-oxocyclopent-2-en-1-yl]-3,6-dimethylcyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/6-2-hydroxymethyl-1-methyl-4-oxocyclopent-2-en-1-yl-36-dimethylcyclohex-2-en-1-one.jpg "2D Structure of 6-[2-(Hydroxymethyl)-1-methyl-4-oxocyclopent-2-en-1-yl]-3,6-dimethylcyclohex-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.9014 | 90.14% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8780 | 87.80% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8655 | 86.55% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.5691 | 56.91% |
| P-glycoprotein inhibitior | - | 0.9756 | 97.56% |
| P-glycoprotein substrate | - | 0.9133 | 91.33% |
| CYP3A4 substrate | + | 0.5249 | 52.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8785 | 87.85% |
| CYP3A4 inhibition | - | 0.6689 | 66.89% |
| CYP2C9 inhibition | - | 0.7767 | 77.67% |
| CYP2C19 inhibition | - | 0.8574 | 85.74% |
| CYP2D6 inhibition | - | 0.8397 | 83.97% |
| CYP1A2 inhibition | - | 0.7623 | 76.23% |
| CYP2C8 inhibition | - | 0.9346 | 93.46% |
| CYP inhibitory promiscuity | - | 0.8401 | 84.01% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8850 | 88.50% |
| Carcinogenicity (trinary) | Non-required | 0.6062 | 60.62% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.5253 | 52.53% |
| Skin irritation | - | 0.5648 | 56.48% |
| Skin corrosion | - | 0.9757 | 97.57% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6192 | 61.92% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7359 | 73.59% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5783 | 57.83% |
| Acute Oral Toxicity (c) | III | 0.7250 | 72.50% |
| Estrogen receptor binding | - | 0.7246 | 72.46% |
| Androgen receptor binding | + | 0.6385 | 63.85% |
| Thyroid receptor binding | - | 0.5644 | 56.44% |
| Glucocorticoid receptor binding | + | 0.6282 | 62.82% |
| Aromatase binding | - | 0.6157 | 61.57% |
| PPAR gamma | - | 0.7100 | 71.00% |
| Honey bee toxicity | - | 0.9016 | 90.16% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9769 | 97.69% |
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 | 95.43% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.62% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.67% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.13% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.61% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.19% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.06% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.93% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.50% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.22% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.50% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14408094 |
| LOTUS | LTS0096211 |
| wikiData | Q104167346 |