(S)-1-(4-Hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl acetate
| Internal ID | 25e530db-0c08-4635-a9be-19d257f4c289 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | [(5S)-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H28O5/c1-4-5-6-7-17(24-14(2)20)13-16(21)10-8-15-9-11-18(22)19(12-15)23-3/h9,11-12,17,22H,4-8,10,13H2,1-3H3/t17-/m0/s1 |
| InChI Key | DTUNXJRSMOTKGD-KRWDZBQOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O5 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| DTUNXJRSMOTKGD-KRWDZBQOSA-N |
| (S)-1-(4-Hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl acetate |
| 3-Decanone, 5-(acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)-, (5S)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | + | 0.7749 | 77.49% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.8745 | 87.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8963 | 89.63% |
| OATP1B3 inhibitior | + | 0.8895 | 88.95% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8023 | 80.23% |
| P-glycoprotein inhibitior | - | 0.5722 | 57.22% |
| P-glycoprotein substrate | + | 0.5616 | 56.16% |
| CYP3A4 substrate | + | 0.5947 | 59.47% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | - | 0.7787 | 77.87% |
| CYP3A4 inhibition | - | 0.7493 | 74.93% |
| CYP2C9 inhibition | - | 0.8999 | 89.99% |
| CYP2C19 inhibition | - | 0.5293 | 52.93% |
| CYP2D6 inhibition | - | 0.9069 | 90.69% |
| CYP1A2 inhibition | - | 0.6342 | 63.42% |
| CYP2C8 inhibition | + | 0.9553 | 95.53% |
| CYP inhibitory promiscuity | - | 0.9539 | 95.39% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7758 | 77.58% |
| Carcinogenicity (trinary) | Non-required | 0.7031 | 70.31% |
| Eye corrosion | - | 0.9789 | 97.89% |
| Eye irritation | + | 0.5608 | 56.08% |
| Skin irritation | - | 0.8523 | 85.23% |
| Skin corrosion | - | 0.9554 | 95.54% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7413 | 74.13% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6801 | 68.01% |
| skin sensitisation | - | 0.8039 | 80.39% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5475 | 54.75% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6168 | 61.68% |
| Acute Oral Toxicity (c) | III | 0.6202 | 62.02% |
| Estrogen receptor binding | + | 0.8150 | 81.50% |
| Androgen receptor binding | - | 0.5077 | 50.77% |
| Thyroid receptor binding | + | 0.5743 | 57.43% |
| Glucocorticoid receptor binding | - | 0.4847 | 48.47% |
| Aromatase binding | - | 0.7682 | 76.82% |
| PPAR gamma | + | 0.5489 | 54.89% |
| Honey bee toxicity | - | 0.9127 | 91.27% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6261 | 62.61% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 | 98.71% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.31% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.46% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.90% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 94.71% | 89.76% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.16% | 95.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.74% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.32% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.07% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.08% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.71% | 90.20% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.77% | 93.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.55% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.99% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.90% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.88% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.87% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.49% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.13% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.13% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.38% | 95.56% |
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