3-Hydroxy-4-(4-hydroxyphenyl)-1-phenylbutan-2-one
| Internal ID | 708ce3b4-9460-49b4-a69e-3e8130aba3f7 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | 3-hydroxy-4-(4-hydroxyphenyl)-1-phenylbutan-2-one |
| SMILES (Canonical) | C1=CC=C(C=C1)CC(=O)C(CC2=CC=C(C=C2)O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)CC(=O)C(CC2=CC=C(C=C2)O)O |
| InChI | InChI=1S/C16H16O3/c17-14-8-6-13(7-9-14)11-16(19)15(18)10-12-4-2-1-3-5-12/h1-9,16-17,19H,10-11H2 |
| InChI Key | UZQTZDFXXQZRBE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H16O3 |
| Molecular Weight | 256.30 g/mol |
| Exact Mass | 256.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.11 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | - | 0.5337 | 53.37% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.9028 | 90.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9099 | 90.99% |
| OATP1B3 inhibitior | - | 0.2493 | 24.93% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5723 | 57.23% |
| P-glycoprotein inhibitior | - | 0.9638 | 96.38% |
| P-glycoprotein substrate | - | 0.9161 | 91.61% |
| CYP3A4 substrate | - | 0.6206 | 62.06% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | + | 0.3632 | 36.32% |
| CYP3A4 inhibition | - | 0.8603 | 86.03% |
| CYP2C9 inhibition | - | 0.8701 | 87.01% |
| CYP2C19 inhibition | - | 0.6720 | 67.20% |
| CYP2D6 inhibition | - | 0.9476 | 94.76% |
| CYP1A2 inhibition | - | 0.8187 | 81.87% |
| CYP2C8 inhibition | + | 0.5104 | 51.04% |
| CYP inhibitory promiscuity | - | 0.7565 | 75.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5881 | 58.81% |
| Eye corrosion | - | 0.9645 | 96.45% |
| Eye irritation | + | 0.6551 | 65.51% |
| Skin irritation | + | 0.4943 | 49.43% |
| Skin corrosion | - | 0.9536 | 95.36% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5860 | 58.60% |
| Micronuclear | - | 0.5422 | 54.22% |
| Hepatotoxicity | - | 0.5466 | 54.66% |
| skin sensitisation | + | 0.7091 | 70.91% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5503 | 55.03% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7191 | 71.91% |
| Acute Oral Toxicity (c) | III | 0.7887 | 78.87% |
| Estrogen receptor binding | + | 0.7775 | 77.75% |
| Androgen receptor binding | + | 0.6497 | 64.97% |
| Thyroid receptor binding | - | 0.5817 | 58.17% |
| Glucocorticoid receptor binding | - | 0.5746 | 57.46% |
| Aromatase binding | + | 0.6569 | 65.69% |
| PPAR gamma | + | 0.8164 | 81.64% |
| Honey bee toxicity | - | 0.9308 | 93.08% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9162 | 91.62% |
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 | 98.09% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.99% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.42% | 90.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.34% | 90.20% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.83% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.08% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.85% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.36% | 99.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.19% | 91.71% |
| CHEMBL1944 | P08473 | Neprilysin | 83.79% | 92.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.65% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.65% | 98.75% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.93% | 93.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9915113 |
| LOTUS | LTS0190843 |
| wikiData | Q77514204 |