14-Hydroxy-1-(2,4,6-trihydroxyphenyl)octadecan-1-one
| Internal ID | 57970aed-403b-4b1a-b16b-82c97ccd8b11 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 14-hydroxy-1-(2,4,6-trihydroxyphenyl)octadecan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H40O5/c1-2-3-14-19(25)15-12-10-8-6-4-5-7-9-11-13-16-21(27)24-22(28)17-20(26)18-23(24)29/h17-19,25-26,28-29H,2-16H2,1H3 |
| InChI Key | VTQGNVSMGMLUJY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H40O5 |
| Molecular Weight | 408.60 g/mol |
| Exact Mass | 408.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 6.22 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | - | 0.6861 | 68.61% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8868 | 88.68% |
| OATP2B1 inhibitior | - | 0.7122 | 71.22% |
| OATP1B1 inhibitior | + | 0.9038 | 90.38% |
| OATP1B3 inhibitior | + | 0.9563 | 95.63% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6174 | 61.74% |
| P-glycoprotein inhibitior | - | 0.6036 | 60.36% |
| P-glycoprotein substrate | - | 0.7260 | 72.60% |
| CYP3A4 substrate | - | 0.5910 | 59.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7923 | 79.23% |
| CYP3A4 inhibition | + | 0.6800 | 68.00% |
| CYP2C9 inhibition | - | 0.7282 | 72.82% |
| CYP2C19 inhibition | - | 0.6108 | 61.08% |
| CYP2D6 inhibition | - | 0.8033 | 80.33% |
| CYP1A2 inhibition | + | 0.5496 | 54.96% |
| CYP2C8 inhibition | - | 0.7815 | 78.15% |
| CYP inhibitory promiscuity | - | 0.7619 | 76.19% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8411 | 84.11% |
| Carcinogenicity (trinary) | Non-required | 0.7564 | 75.64% |
| Eye corrosion | - | 0.9700 | 97.00% |
| Eye irritation | + | 0.5607 | 56.07% |
| Skin irritation | + | 0.5909 | 59.09% |
| Skin corrosion | - | 0.7688 | 76.88% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4889 | 48.89% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | + | 0.5189 | 51.89% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4806 | 48.06% |
| Acute Oral Toxicity (c) | III | 0.7404 | 74.04% |
| Estrogen receptor binding | + | 0.6898 | 68.98% |
| Androgen receptor binding | + | 0.6648 | 66.48% |
| Thyroid receptor binding | - | 0.5166 | 51.66% |
| Glucocorticoid receptor binding | - | 0.4761 | 47.61% |
| Aromatase binding | - | 0.5517 | 55.17% |
| PPAR gamma | + | 0.7731 | 77.31% |
| Honey bee toxicity | - | 0.9815 | 98.15% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 | 98.21% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.10% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.83% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.21% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.05% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.56% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.54% | 92.08% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.96% | 99.35% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.46% | 95.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.06% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.18% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.26% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.95% | 93.31% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.77% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.53% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.16% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162846431 |
| LOTUS | LTS0125005 |
| wikiData | Q105292933 |