14-Hydroxy-1-(2,4,6-trihydroxyphenyl)-1-hexadecanone
| Internal ID | d8ed898d-dde5-4a34-b00b-5b62bc8187c3 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 14-hydroxy-1-(2,4,6-trihydroxyphenyl)hexadecan-1-one |
| SMILES (Canonical) | CCC(CCCCCCCCCCCCC(=O)C1=C(C=C(C=C1O)O)O)O |
| SMILES (Isomeric) | CCC(CCCCCCCCCCCCC(=O)C1=C(C=C(C=C1O)O)O)O |
| InChI | InChI=1S/C22H36O5/c1-2-17(23)13-11-9-7-5-3-4-6-8-10-12-14-19(25)22-20(26)15-18(24)16-21(22)27/h15-17,23-24,26-27H,2-14H2,1H3 |
| InChI Key | SMDCHEDACIHOPM-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H36O5 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 5.44 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9846 | 98.46% |
| Caco-2 | - | 0.6325 | 63.25% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.9066 | 90.66% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.9067 | 90.67% |
| OATP1B3 inhibitior | + | 0.9513 | 95.13% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5355 | 53.55% |
| P-glycoprotein inhibitior | - | 0.7018 | 70.18% |
| P-glycoprotein substrate | - | 0.7630 | 76.30% |
| CYP3A4 substrate | - | 0.5976 | 59.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7923 | 79.23% |
| CYP3A4 inhibition | + | 0.6309 | 63.09% |
| CYP2C9 inhibition | - | 0.7506 | 75.06% |
| CYP2C19 inhibition | - | 0.6506 | 65.06% |
| CYP2D6 inhibition | - | 0.8433 | 84.33% |
| CYP1A2 inhibition | - | 0.6363 | 63.63% |
| CYP2C8 inhibition | - | 0.8232 | 82.32% |
| CYP inhibitory promiscuity | - | 0.7484 | 74.84% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8411 | 84.11% |
| Carcinogenicity (trinary) | Non-required | 0.7602 | 76.02% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | - | 0.5079 | 50.79% |
| Skin irritation | + | 0.6041 | 60.41% |
| Skin corrosion | - | 0.8083 | 80.83% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6909 | 69.09% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.5224 | 52.24% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5812 | 58.12% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6486 | 64.86% |
| Acute Oral Toxicity (c) | III | 0.7649 | 76.49% |
| Estrogen receptor binding | + | 0.7147 | 71.47% |
| Androgen receptor binding | + | 0.6293 | 62.93% |
| Thyroid receptor binding | + | 0.5209 | 52.09% |
| Glucocorticoid receptor binding | + | 0.5737 | 57.37% |
| Aromatase binding | - | 0.5888 | 58.88% |
| PPAR gamma | + | 0.8498 | 84.98% |
| Honey bee toxicity | - | 0.9657 | 96.57% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9739 | 97.39% |
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 | 97.97% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.52% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.90% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.45% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.02% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.81% | 94.73% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 83.53% | 96.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.52% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.11% | 95.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.45% | 89.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.21% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 129862468 |
| LOTUS | LTS0012563 |
| wikiData | Q105255851 |