(3R)-1-(4-bromo-2,5-dihydroxyphenyl)-3-hydroxy-3,7-dimethyloct-6-en-1-one
| Internal ID | 644f8af9-136d-4b85-89f7-d345b9a3823f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (3R)-1-(4-bromo-2,5-dihydroxyphenyl)-3-hydroxy-3,7-dimethyloct-6-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H21BrO4/c1-10(2)5-4-6-16(3,21)9-15(20)11-7-14(19)12(17)8-13(11)18/h5,7-8,18-19,21H,4,6,9H2,1-3H3/t16-/m1/s1 |
| InChI Key | YBJQYGUPGUBPII-MRXNPFEDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H21BrO4 |
| Molecular Weight | 357.24 g/mol |
| Exact Mass | 356.06232 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.93 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.7519 | 75.19% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8419 | 84.19% |
| OATP2B1 inhibitior | - | 0.7160 | 71.60% |
| OATP1B1 inhibitior | + | 0.8846 | 88.46% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5636 | 56.36% |
| P-glycoprotein inhibitior | - | 0.9270 | 92.70% |
| P-glycoprotein substrate | - | 0.9165 | 91.65% |
| CYP3A4 substrate | - | 0.5277 | 52.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8348 | 83.48% |
| CYP3A4 inhibition | - | 0.6350 | 63.50% |
| CYP2C9 inhibition | + | 0.6413 | 64.13% |
| CYP2C19 inhibition | - | 0.5966 | 59.66% |
| CYP2D6 inhibition | - | 0.8850 | 88.50% |
| CYP1A2 inhibition | - | 0.6098 | 60.98% |
| CYP2C8 inhibition | - | 0.7491 | 74.91% |
| CYP inhibitory promiscuity | - | 0.5363 | 53.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7310 | 73.10% |
| Carcinogenicity (trinary) | Non-required | 0.5645 | 56.45% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.5900 | 59.00% |
| Skin irritation | - | 0.6337 | 63.37% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5723 | 57.23% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5843 | 58.43% |
| skin sensitisation | - | 0.5874 | 58.74% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4704 | 47.04% |
| Acute Oral Toxicity (c) | III | 0.5744 | 57.44% |
| Estrogen receptor binding | + | 0.7188 | 71.88% |
| Androgen receptor binding | - | 0.7293 | 72.93% |
| Thyroid receptor binding | + | 0.6407 | 64.07% |
| Glucocorticoid receptor binding | + | 0.6510 | 65.10% |
| Aromatase binding | + | 0.5396 | 53.96% |
| PPAR gamma | + | 0.7936 | 79.36% |
| Honey bee toxicity | - | 0.9271 | 92.71% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.26% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.49% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.79% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.31% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.17% | 95.56% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 83.21% | 98.57% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.25% | 86.33% |
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 | 162956869 |
| LOTUS | LTS0159411 |
| wikiData | Q105345885 |