1-(2,6-Dihydroxyphenyl)-1-pentanone
| Internal ID | 6cd793c6-debd-430b-bcbb-7052ae4dd858 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(2,6-dihydroxyphenyl)pentan-1-one |
| SMILES (Canonical) | CCCCC(=O)C1=C(C=CC=C1O)O |
| SMILES (Isomeric) | CCCCC(=O)C1=C(C=CC=C1O)O |
| InChI | InChI=1S/C11H14O3/c1-2-3-5-8(12)11-9(13)6-4-7-10(11)14/h4,6-7,13-14H,2-3,5H2,1H3 |
| InChI Key | QHIOHWHBWRAHKM-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H14O3 |
| Molecular Weight | 194.23 g/mol |
| Exact Mass | 194.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.47 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| RefChem:907176 |
| 1-(2,6-Dihydroxyphenyl)-1-pentanone |
| 63411-80-3 |
| CHEMBL3274340 |
| CHEBI:220476 |
| DTXSID501292831 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.9733 | 97.33% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8645 | 86.45% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.8858 | 88.58% |
| OATP1B3 inhibitior | + | 0.9760 | 97.60% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8947 | 89.47% |
| P-glycoprotein inhibitior | - | 0.9798 | 97.98% |
| P-glycoprotein substrate | - | 0.8641 | 86.41% |
| CYP3A4 substrate | - | 0.6895 | 68.95% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8096 | 80.96% |
| CYP3A4 inhibition | + | 0.5679 | 56.79% |
| CYP2C9 inhibition | + | 0.5928 | 59.28% |
| CYP2C19 inhibition | + | 0.7327 | 73.27% |
| CYP2D6 inhibition | - | 0.7403 | 74.03% |
| CYP1A2 inhibition | + | 0.8423 | 84.23% |
| CYP2C8 inhibition | - | 0.8523 | 85.23% |
| CYP inhibitory promiscuity | + | 0.5501 | 55.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8234 | 82.34% |
| Carcinogenicity (trinary) | Non-required | 0.7155 | 71.55% |
| Eye corrosion | - | 0.8123 | 81.23% |
| Eye irritation | + | 0.9585 | 95.85% |
| Skin irritation | + | 0.7264 | 72.64% |
| Skin corrosion | + | 0.5261 | 52.61% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8012 | 80.12% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5791 | 57.91% |
| skin sensitisation | + | 0.7074 | 70.74% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4695 | 46.95% |
| Acute Oral Toxicity (c) | III | 0.5192 | 51.92% |
| Estrogen receptor binding | - | 0.5973 | 59.73% |
| Androgen receptor binding | - | 0.7777 | 77.77% |
| Thyroid receptor binding | - | 0.6120 | 61.20% |
| Glucocorticoid receptor binding | - | 0.7064 | 70.64% |
| Aromatase binding | - | 0.8690 | 86.90% |
| PPAR gamma | + | 0.7415 | 74.15% |
| Honey bee toxicity | - | 0.9972 | 99.72% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9340 | 93.40% |
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 | 97.49% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.71% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.21% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.10% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.26% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.77% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.61% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.45% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.47% | 92.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12364059 |
| LOTUS | LTS0268287 |
| wikiData | Q77504548 |