(S)-1-Phenyl-2-hydroxy-5-methyl-3-hexanone
| Internal ID | d62df1c2-901f-4f8e-8af2-074ead871bb8 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | (2S)-2-hydroxy-5-methyl-1-phenylhexan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H18O2/c1-10(2)8-12(14)13(15)9-11-6-4-3-5-7-11/h3-7,10,13,15H,8-9H2,1-2H3/t13-/m0/s1 |
| InChI Key | XPMYTBIJWHMOIJ-ZDUSSCGKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H18O2 |
| Molecular Weight | 206.28 g/mol |
| Exact Mass | 206.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.21 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| (+)-Sattabacin |
| (S)-1-Phenyl-2-hydroxy-5-methyl-3-hexanone |
| CHEMBL2315716 |
| SCHEMBL30433920 |
| GLXC-20512 |
| (S)-2-Hydroxy-5-methyl-1-phenylhexan-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.9381 | 93.81% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8142 | 81.42% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.9412 | 94.12% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9366 | 93.66% |
| P-glycoprotein inhibitior | - | 0.9748 | 97.48% |
| P-glycoprotein substrate | - | 0.8794 | 87.94% |
| CYP3A4 substrate | - | 0.6836 | 68.36% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.6849 | 68.49% |
| CYP3A4 inhibition | - | 0.9080 | 90.80% |
| CYP2C9 inhibition | - | 0.8705 | 87.05% |
| CYP2C19 inhibition | - | 0.8701 | 87.01% |
| CYP2D6 inhibition | - | 0.8608 | 86.08% |
| CYP1A2 inhibition | - | 0.6673 | 66.73% |
| CYP2C8 inhibition | - | 0.9696 | 96.96% |
| CYP inhibitory promiscuity | - | 0.9366 | 93.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6419 | 64.19% |
| Carcinogenicity (trinary) | Non-required | 0.7253 | 72.53% |
| Eye corrosion | - | 0.7854 | 78.54% |
| Eye irritation | - | 0.5671 | 56.71% |
| Skin irritation | + | 0.6048 | 60.48% |
| Skin corrosion | - | 0.8381 | 83.81% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3923 | 39.23% |
| Micronuclear | - | 0.8909 | 89.09% |
| Hepatotoxicity | + | 0.6269 | 62.69% |
| skin sensitisation | + | 0.8873 | 88.73% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.6405 | 64.05% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6400 | 64.00% |
| Acute Oral Toxicity (c) | III | 0.8902 | 89.02% |
| Estrogen receptor binding | - | 0.8981 | 89.81% |
| Androgen receptor binding | - | 0.6028 | 60.28% |
| Thyroid receptor binding | - | 0.7783 | 77.83% |
| Glucocorticoid receptor binding | - | 0.7752 | 77.52% |
| Aromatase binding | - | 0.8121 | 81.21% |
| PPAR gamma | - | 0.8256 | 82.56% |
| Honey bee toxicity | - | 0.9661 | 96.61% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.7948 | 79.48% |
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 | 98.86% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.65% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.11% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.68% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.84% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.06% | 95.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.73% | 90.20% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.22% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 50901484 |
| LOTUS | LTS0066029 |
| wikiData | Q105338861 |