1-Hydroxy-4-(3,5-dimethyl-4-hydroxyphenyl)-pentan-3-one
| Internal ID | 64baa61e-2900-4356-8883-feceab342c87 |
| Taxonomy | Benzenoids > Phenols > Cresols > Ortho cresols |
| IUPAC Name | 1-hydroxy-4-(4-hydroxy-3,5-dimethylphenyl)pentan-3-one |
| SMILES (Canonical) | CC1=CC(=CC(=C1O)C)C(C)C(=O)CCO |
| SMILES (Isomeric) | CC1=CC(=CC(=C1O)C)C(C)C(=O)CCO |
| InChI | InChI=1S/C13H18O3/c1-8-6-11(7-9(2)13(8)16)10(3)12(15)4-5-14/h6-7,10,14,16H,4-5H2,1-3H3 |
| InChI Key | AOHGTFWDXLJRRI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H18O3 |
| Molecular Weight | 222.28 g/mol |
| Exact Mass | 222.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 1-hydroxy-4-(3,5-dimethyl-4-hydroxyphenyl)pentan-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.8551 | 85.51% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.9077 | 90.77% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8445 | 84.45% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9354 | 93.54% |
| P-glycoprotein inhibitior | - | 0.9623 | 96.23% |
| P-glycoprotein substrate | - | 0.9289 | 92.89% |
| CYP3A4 substrate | - | 0.6623 | 66.23% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.7346 | 73.46% |
| CYP3A4 inhibition | - | 0.6803 | 68.03% |
| CYP2C9 inhibition | - | 0.8923 | 89.23% |
| CYP2C19 inhibition | - | 0.8042 | 80.42% |
| CYP2D6 inhibition | - | 0.9130 | 91.30% |
| CYP1A2 inhibition | + | 0.6429 | 64.29% |
| CYP2C8 inhibition | - | 0.9662 | 96.62% |
| CYP inhibitory promiscuity | - | 0.8833 | 88.33% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.7210 | 72.10% |
| Carcinogenicity (trinary) | Non-required | 0.7370 | 73.70% |
| Eye corrosion | - | 0.9627 | 96.27% |
| Eye irritation | + | 0.7612 | 76.12% |
| Skin irritation | - | 0.5444 | 54.44% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7299 | 72.99% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5805 | 58.05% |
| skin sensitisation | + | 0.6193 | 61.93% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.9046 | 90.46% |
| Acute Oral Toxicity (c) | III | 0.7644 | 76.44% |
| Estrogen receptor binding | - | 0.5830 | 58.30% |
| Androgen receptor binding | - | 0.6695 | 66.95% |
| Thyroid receptor binding | + | 0.5470 | 54.70% |
| Glucocorticoid receptor binding | - | 0.5230 | 52.30% |
| Aromatase binding | - | 0.6783 | 67.83% |
| PPAR gamma | - | 0.6673 | 66.73% |
| Honey bee toxicity | - | 0.9751 | 97.51% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.6469 | 64.69% |
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 | 94.87% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.29% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.85% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.52% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.05% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.99% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.26% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.91% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.89% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.45% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.10% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.01% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 129882061 |
| LOTUS | LTS0263658 |
| wikiData | Q77384521 |