4-(2-Hydroxy-1,4-dimethylcyclohex-3-en-1-yl)-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one
| Internal ID | 2777be02-04be-4784-9f66-8081225a3cbe |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 4-(2-hydroxy-1,4-dimethylcyclohex-3-en-1-yl)-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one |
| SMILES (Canonical) | CC1=CC(C(CC1)(C)C2(CC(=O)C=C2CO)C)O |
| SMILES (Isomeric) | CC1=CC(C(CC1)(C)C2(CC(=O)C=C2CO)C)O |
| InChI | InChI=1S/C15H22O3/c1-10-4-5-14(2,13(18)6-10)15(3)8-12(17)7-11(15)9-16/h6-7,13,16,18H,4-5,8-9H2,1-3H3 |
| InChI Key | GGGYNDMJSLHHEM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.8692 | 86.92% |
| Blood Brain Barrier | + | 0.6635 | 66.35% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8797 | 87.97% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.8468 | 84.68% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5264 | 52.64% |
| BSEP inhibitior | - | 0.6352 | 63.52% |
| P-glycoprotein inhibitior | - | 0.9719 | 97.19% |
| P-glycoprotein substrate | - | 0.8627 | 86.27% |
| CYP3A4 substrate | + | 0.5825 | 58.25% |
| CYP2C9 substrate | - | 0.7976 | 79.76% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.7340 | 73.40% |
| CYP2C9 inhibition | - | 0.7991 | 79.91% |
| CYP2C19 inhibition | - | 0.8988 | 89.88% |
| CYP2D6 inhibition | - | 0.8872 | 88.72% |
| CYP1A2 inhibition | - | 0.8134 | 81.34% |
| CYP2C8 inhibition | - | 0.8234 | 82.34% |
| CYP inhibitory promiscuity | - | 0.7577 | 75.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9250 | 92.50% |
| Carcinogenicity (trinary) | Non-required | 0.5863 | 58.63% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.6505 | 65.05% |
| Skin irritation | - | 0.6890 | 68.90% |
| Skin corrosion | - | 0.9820 | 98.20% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5084 | 50.84% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7338 | 73.38% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7208 | 72.08% |
| Acute Oral Toxicity (c) | III | 0.6777 | 67.77% |
| Estrogen receptor binding | - | 0.7904 | 79.04% |
| Androgen receptor binding | + | 0.6423 | 64.23% |
| Thyroid receptor binding | - | 0.5530 | 55.30% |
| Glucocorticoid receptor binding | + | 0.6463 | 64.63% |
| Aromatase binding | - | 0.6662 | 66.62% |
| PPAR gamma | - | 0.6726 | 67.26% |
| Honey bee toxicity | - | 0.8487 | 84.87% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9739 | 97.39% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.24% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.25% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.90% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.81% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.04% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.39% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.23% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.43% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.47% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.85% | 93.99% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.94% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 14408098 |
| LOTUS | LTS0156525 |
| wikiData | Q105008083 |