4-(R)-hydroxysattabacin
| Internal ID | 9ee123e1-eb58-4e08-ba3b-aa5f4b8466bc |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | (2R)-2-hydroxy-1-(4-hydroxyphenyl)-5-methylhexan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H18O3/c1-9(2)7-12(15)13(16)8-10-3-5-11(14)6-4-10/h3-6,9,13-14,16H,7-8H2,1-2H3/t13-/m1/s1 |
| InChI Key | IHPFAGHGAJFPOT-CYBMUJFWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H18O3 |
| Molecular Weight | 222.28 g/mol |
| Exact Mass | 222.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.7887 | 78.87% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.9208 | 92.08% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9030 | 90.30% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9469 | 94.69% |
| P-glycoprotein inhibitior | - | 0.9783 | 97.83% |
| P-glycoprotein substrate | - | 0.8044 | 80.44% |
| CYP3A4 substrate | - | 0.6262 | 62.62% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.6825 | 68.25% |
| CYP3A4 inhibition | - | 0.8531 | 85.31% |
| CYP2C9 inhibition | - | 0.8779 | 87.79% |
| CYP2C19 inhibition | - | 0.8627 | 86.27% |
| CYP2D6 inhibition | - | 0.8878 | 88.78% |
| CYP1A2 inhibition | - | 0.8036 | 80.36% |
| CYP2C8 inhibition | - | 0.8852 | 88.52% |
| CYP inhibitory promiscuity | - | 0.9291 | 92.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7519 | 75.19% |
| Carcinogenicity (trinary) | Non-required | 0.6681 | 66.81% |
| Eye corrosion | - | 0.8404 | 84.04% |
| Eye irritation | + | 0.6458 | 64.58% |
| Skin irritation | - | 0.5890 | 58.90% |
| Skin corrosion | - | 0.7497 | 74.97% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7467 | 74.67% |
| Hepatotoxicity | + | 0.5840 | 58.40% |
| skin sensitisation | + | 0.7647 | 76.47% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5994 | 59.94% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6112 | 61.12% |
| Acute Oral Toxicity (c) | III | 0.8432 | 84.32% |
| Estrogen receptor binding | - | 0.7527 | 75.27% |
| Androgen receptor binding | + | 0.6364 | 63.64% |
| Thyroid receptor binding | - | 0.7315 | 73.15% |
| Glucocorticoid receptor binding | - | 0.8385 | 83.85% |
| Aromatase binding | - | 0.6232 | 62.32% |
| PPAR gamma | - | 0.7392 | 73.92% |
| Honey bee toxicity | - | 0.9373 | 93.73% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9081 | 90.81% |
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 | 98.53% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.08% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.36% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.40% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.28% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.07% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.88% | 94.73% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.05% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.55% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.54% | 90.71% |
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 | 132494420 |
| LOTUS | LTS0056021 |
| wikiData | Q105113165 |