(3S)-3-(3,5-dihydroxyphenyl)butan-2-one
| Internal ID | 15182898-cce8-4e83-8aee-760596a71dec |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylpropanes |
| IUPAC Name | (3S)-3-(3,5-dihydroxyphenyl)butan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O3/c1-6(7(2)11)8-3-9(12)5-10(13)4-8/h3-6,12-13H,1-2H3/t6-/m1/s1 |
| InChI Key | FRFPBNSSHPTWHO-ZCFIWIBFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H12O3 |
| Molecular Weight | 180.20 g/mol |
| Exact Mass | 180.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.79 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (3S)-(3',5'-dihydroxyphenyl)butan-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | + | 0.6477 | 64.77% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8753 | 87.53% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.9255 | 92.55% |
| OATP1B3 inhibitior | + | 0.9783 | 97.83% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9442 | 94.42% |
| P-glycoprotein inhibitior | - | 0.9620 | 96.20% |
| P-glycoprotein substrate | - | 0.9566 | 95.66% |
| CYP3A4 substrate | - | 0.7278 | 72.78% |
| CYP2C9 substrate | + | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.7399 | 73.99% |
| CYP3A4 inhibition | + | 0.6349 | 63.49% |
| CYP2C9 inhibition | - | 0.7034 | 70.34% |
| CYP2C19 inhibition | - | 0.7045 | 70.45% |
| CYP2D6 inhibition | - | 0.9286 | 92.86% |
| CYP1A2 inhibition | - | 0.5198 | 51.98% |
| CYP2C8 inhibition | - | 0.9866 | 98.66% |
| CYP inhibitory promiscuity | - | 0.7574 | 75.74% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6897 | 68.97% |
| Carcinogenicity (trinary) | Non-required | 0.7728 | 77.28% |
| Eye corrosion | + | 0.7686 | 76.86% |
| Eye irritation | + | 0.9125 | 91.25% |
| Skin irritation | + | 0.8570 | 85.70% |
| Skin corrosion | + | 0.5549 | 55.49% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6776 | 67.76% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.8375 | 83.75% |
| skin sensitisation | + | 0.6895 | 68.95% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4910 | 49.10% |
| Acute Oral Toxicity (c) | III | 0.9296 | 92.96% |
| Estrogen receptor binding | - | 0.5189 | 51.89% |
| Androgen receptor binding | - | 0.6257 | 62.57% |
| Thyroid receptor binding | - | 0.7155 | 71.55% |
| Glucocorticoid receptor binding | - | 0.5579 | 55.79% |
| Aromatase binding | - | 0.7083 | 70.83% |
| PPAR gamma | - | 0.8175 | 81.75% |
| Honey bee toxicity | - | 0.9375 | 93.75% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.7463 | 74.63% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.80% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.52% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.34% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.25% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.19% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.48% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.96% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.21% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10261700 |
| LOTUS | LTS0179966 |
| wikiData | Q75055137 |