2-Hydroxy-6-(7-hydroxyundeca-1,3-dienyl)benzaldehyde
| Internal ID | efa5e68d-a023-4fc3-9e77-388e69a29126 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 2-hydroxy-6-(7-hydroxyundeca-1,3-dienyl)benzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H24O3/c1-2-3-11-16(20)12-7-5-4-6-9-15-10-8-13-18(21)17(15)14-19/h4-6,8-10,13-14,16,20-21H,2-3,7,11-12H2,1H3 |
| InChI Key | FCHLSECGCHCCEV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24O3 |
| Molecular Weight | 288.40 g/mol |
| Exact Mass | 288.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.11 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6557 | 65.57% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8561 | 85.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8492 | 84.92% |
| OATP1B3 inhibitior | + | 0.9627 | 96.27% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5538 | 55.38% |
| P-glycoprotein inhibitior | - | 0.8237 | 82.37% |
| P-glycoprotein substrate | - | 0.5536 | 55.36% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7995 | 79.95% |
| CYP3A4 inhibition | + | 0.5944 | 59.44% |
| CYP2C9 inhibition | - | 0.7744 | 77.44% |
| CYP2C19 inhibition | + | 0.5102 | 51.02% |
| CYP2D6 inhibition | - | 0.8333 | 83.33% |
| CYP1A2 inhibition | + | 0.6325 | 63.25% |
| CYP2C8 inhibition | - | 0.7236 | 72.36% |
| CYP inhibitory promiscuity | - | 0.6407 | 64.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8011 | 80.11% |
| Carcinogenicity (trinary) | Non-required | 0.6673 | 66.73% |
| Eye corrosion | - | 0.9591 | 95.91% |
| Eye irritation | - | 0.6903 | 69.03% |
| Skin irritation | + | 0.6071 | 60.71% |
| Skin corrosion | - | 0.8012 | 80.12% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6848 | 68.48% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | + | 0.6155 | 61.55% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6458 | 64.58% |
| Acute Oral Toxicity (c) | III | 0.5983 | 59.83% |
| Estrogen receptor binding | + | 0.9357 | 93.57% |
| Androgen receptor binding | + | 0.5677 | 56.77% |
| Thyroid receptor binding | + | 0.7844 | 78.44% |
| Glucocorticoid receptor binding | + | 0.6199 | 61.99% |
| Aromatase binding | + | 0.7950 | 79.50% |
| PPAR gamma | + | 0.9031 | 90.31% |
| Honey bee toxicity | - | 0.9702 | 97.02% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 | 99.02% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.00% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 92.46% | 98.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.26% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.99% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.68% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.65% | 93.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.29% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.95% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.09% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.01% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.89% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.03% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.27% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162814551 |
| LOTUS | LTS0058418 |
| wikiData | Q103818880 |