4-Hydroxy-2-(2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl)-2,3-dihydropyran-6-one
| Internal ID | 4001ef06-718d-45e0-a38c-2d998dada321 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 4-hydroxy-2-(2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl)-2,3-dihydropyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H30O6/c1-5-11(2)19(24)12(3)6-7-16(21)13(4)17(22)10-15-8-14(20)9-18(23)25-15/h5-7,9,12-13,15-17,19-22,24H,8,10H2,1-4H3 |
| InChI Key | DPLVZZAZGYXULT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H30O6 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8432 | 84.32% |
| Caco-2 | - | 0.5600 | 56.00% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6476 | 64.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8246 | 82.46% |
| OATP1B3 inhibitior | + | 0.9650 | 96.50% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7450 | 74.50% |
| P-glycoprotein inhibitior | - | 0.7870 | 78.70% |
| P-glycoprotein substrate | - | 0.6521 | 65.21% |
| CYP3A4 substrate | + | 0.5156 | 51.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8933 | 89.33% |
| CYP3A4 inhibition | - | 0.6534 | 65.34% |
| CYP2C9 inhibition | - | 0.9112 | 91.12% |
| CYP2C19 inhibition | - | 0.7693 | 76.93% |
| CYP2D6 inhibition | - | 0.8967 | 89.67% |
| CYP1A2 inhibition | - | 0.9147 | 91.47% |
| CYP2C8 inhibition | - | 0.8233 | 82.33% |
| CYP inhibitory promiscuity | - | 0.8370 | 83.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8772 | 87.72% |
| Carcinogenicity (trinary) | Non-required | 0.6175 | 61.75% |
| Eye corrosion | - | 0.9602 | 96.02% |
| Eye irritation | - | 0.9748 | 97.48% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8972 | 89.72% |
| Ames mutagenesis | - | 0.6707 | 67.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6024 | 60.24% |
| Micronuclear | - | 0.5882 | 58.82% |
| Hepatotoxicity | + | 0.6513 | 65.13% |
| skin sensitisation | - | 0.7400 | 74.00% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5612 | 56.12% |
| Acute Oral Toxicity (c) | III | 0.5683 | 56.83% |
| Estrogen receptor binding | + | 0.7308 | 73.08% |
| Androgen receptor binding | - | 0.5896 | 58.96% |
| Thyroid receptor binding | + | 0.6187 | 61.87% |
| Glucocorticoid receptor binding | - | 0.4935 | 49.35% |
| Aromatase binding | - | 0.5336 | 53.36% |
| PPAR gamma | + | 0.5503 | 55.03% |
| Honey bee toxicity | - | 0.8728 | 87.28% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.4946 | 49.46% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.25% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.42% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.36% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.31% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.20% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.57% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.32% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.74% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.71% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.23% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.38% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.30% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.20% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76184551 |
| LOTUS | LTS0003687 |
| wikiData | Q104986574 |