3-(1-Hydroxybutyl)-2,4-dimethylcyclopent-2-en-1-one
| Internal ID | 7e9007b2-0fd4-4cea-aa3f-42adddf44703 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 3-(1-hydroxybutyl)-2,4-dimethylcyclopent-2-en-1-one |
| SMILES (Canonical) | CCCC(C1=C(C(=O)CC1C)C)O |
| SMILES (Isomeric) | CCCC(C1=C(C(=O)CC1C)C)O |
| InChI | InChI=1S/C11H18O2/c1-4-5-9(12)11-7(2)6-10(13)8(11)3/h7,9,12H,4-6H2,1-3H3 |
| InChI Key | NMGKVGASSWZGPX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H18O2 |
| Molecular Weight | 182.26 g/mol |
| Exact Mass | 182.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8979 | 89.79% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5870 | 58.70% |
| OATP2B1 inhibitior | - | 0.8420 | 84.20% |
| OATP1B1 inhibitior | + | 0.9193 | 91.93% |
| OATP1B3 inhibitior | + | 0.9522 | 95.22% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8351 | 83.51% |
| P-glycoprotein inhibitior | - | 0.9522 | 95.22% |
| P-glycoprotein substrate | - | 0.8547 | 85.47% |
| CYP3A4 substrate | - | 0.6205 | 62.05% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.8566 | 85.66% |
| CYP3A4 inhibition | - | 0.8443 | 84.43% |
| CYP2C9 inhibition | - | 0.8960 | 89.60% |
| CYP2C19 inhibition | - | 0.8569 | 85.69% |
| CYP2D6 inhibition | - | 0.8878 | 88.78% |
| CYP1A2 inhibition | - | 0.7736 | 77.36% |
| CYP2C8 inhibition | - | 0.9878 | 98.78% |
| CYP inhibitory promiscuity | - | 0.7509 | 75.09% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6275 | 62.75% |
| Eye corrosion | - | 0.9617 | 96.17% |
| Eye irritation | + | 0.8778 | 87.78% |
| Skin irritation | + | 0.5986 | 59.86% |
| Skin corrosion | - | 0.8747 | 87.47% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6378 | 63.78% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5558 | 55.58% |
| skin sensitisation | + | 0.6917 | 69.17% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7172 | 71.72% |
| Acute Oral Toxicity (c) | III | 0.7067 | 70.67% |
| Estrogen receptor binding | - | 0.9395 | 93.95% |
| Androgen receptor binding | - | 0.7540 | 75.40% |
| Thyroid receptor binding | - | 0.7349 | 73.49% |
| Glucocorticoid receptor binding | - | 0.8155 | 81.55% |
| Aromatase binding | - | 0.9170 | 91.70% |
| PPAR gamma | - | 0.7885 | 78.85% |
| Honey bee toxicity | - | 0.9507 | 95.07% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9082 | 90.82% |
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 | 95.66% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.15% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.52% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.91% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.50% | 96.47% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.11% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.93% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.73% | 96.61% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.66% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.48% | 93.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.14% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.83% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.97% | 100.00% |
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| PubChem | 75972503 |
| LOTUS | LTS0221922 |
| wikiData | Q104172633 |