3-(3,5-Dihydroxy-2,4-dimethylphenyl)butan-2-one
| Internal ID | 6aa88ea7-c573-42c4-877d-3db0b199e589 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 3-(3,5-dihydroxy-2,4-dimethylphenyl)butan-2-one |
| SMILES (Canonical) | CC1=C(C(=C(C=C1C(C)C(=O)C)O)C)O |
| SMILES (Isomeric) | CC1=C(C(=C(C=C1C(C)C(=O)C)O)C)O |
| InChI | InChI=1S/C12H16O3/c1-6(9(4)13)10-5-11(14)8(3)12(15)7(10)2/h5-6,14-15H,1-4H3 |
| InChI Key | NIJXMDSDVNFHJC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16O3 |
| Molecular Weight | 208.25 g/mol |
| Exact Mass | 208.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | + | 0.8470 | 84.70% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8937 | 89.37% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.9083 | 90.83% |
| OATP1B3 inhibitior | + | 0.9619 | 96.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9389 | 93.89% |
| P-glycoprotein inhibitior | - | 0.9553 | 95.53% |
| P-glycoprotein substrate | - | 0.9503 | 95.03% |
| CYP3A4 substrate | - | 0.6626 | 66.26% |
| CYP2C9 substrate | + | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.7399 | 73.99% |
| CYP3A4 inhibition | - | 0.5869 | 58.69% |
| CYP2C9 inhibition | - | 0.7476 | 74.76% |
| CYP2C19 inhibition | - | 0.6709 | 67.09% |
| CYP2D6 inhibition | - | 0.9222 | 92.22% |
| CYP1A2 inhibition | + | 0.6503 | 65.03% |
| CYP2C8 inhibition | - | 0.9776 | 97.76% |
| CYP inhibitory promiscuity | - | 0.6111 | 61.11% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7356 | 73.56% |
| Carcinogenicity (trinary) | Non-required | 0.7702 | 77.02% |
| Eye corrosion | + | 0.7819 | 78.19% |
| Eye irritation | + | 0.8265 | 82.65% |
| Skin irritation | + | 0.7953 | 79.53% |
| Skin corrosion | - | 0.5733 | 57.33% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6540 | 65.40% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | + | 0.8327 | 83.27% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8019 | 80.19% |
| Acute Oral Toxicity (c) | III | 0.9071 | 90.71% |
| Estrogen receptor binding | + | 0.7130 | 71.30% |
| Androgen receptor binding | - | 0.5953 | 59.53% |
| Thyroid receptor binding | - | 0.5589 | 55.89% |
| Glucocorticoid receptor binding | - | 0.4918 | 49.18% |
| Aromatase binding | - | 0.6724 | 67.24% |
| PPAR gamma | - | 0.6486 | 64.86% |
| Honey bee toxicity | - | 0.9568 | 95.68% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.8996 | 89.96% |
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 | 94.31% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.17% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.24% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.01% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.72% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.91% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.46% | 97.21% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.34% | 93.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.80% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.86% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.85% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 130033331 |
| LOTUS | LTS0157819 |
| wikiData | Q105179846 |