5-(2,10-Dihydroxy-9,11,13-trimethyl-14-oxooctadeca-5,7,11-trienyl)-2-hydroxy-2,4-dimethylfuran-3-one
| Internal ID | 2891cc2d-abe9-48c1-9aed-98a78b7aaf87 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 5-(2,10-dihydroxy-9,11,13-trimethyl-14-oxooctadeca-5,7,11-trienyl)-2-hydroxy-2,4-dimethylfuran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O6/c1-7-8-15-23(29)19(3)16-20(4)25(30)18(2)13-11-9-10-12-14-22(28)17-24-21(5)26(31)27(6,32)33-24/h9-11,13,16,18-19,22,25,28,30,32H,7-8,12,14-15,17H2,1-6H3 |
| InChI Key | UIEPAKOEVRDAJJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O6 |
| Molecular Weight | 462.60 g/mol |
| Exact Mass | 462.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9316 | 93.16% |
| Caco-2 | - | 0.7233 | 72.33% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6444 | 64.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7966 | 79.66% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6601 | 66.01% |
| P-glycoprotein inhibitior | + | 0.7430 | 74.30% |
| P-glycoprotein substrate | - | 0.5244 | 52.44% |
| CYP3A4 substrate | + | 0.6619 | 66.19% |
| CYP2C9 substrate | - | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8744 | 87.44% |
| CYP3A4 inhibition | + | 0.6395 | 63.95% |
| CYP2C9 inhibition | - | 0.8143 | 81.43% |
| CYP2C19 inhibition | - | 0.5274 | 52.74% |
| CYP2D6 inhibition | - | 0.9209 | 92.09% |
| CYP1A2 inhibition | - | 0.7677 | 76.77% |
| CYP2C8 inhibition | + | 0.4735 | 47.35% |
| CYP inhibitory promiscuity | - | 0.9058 | 90.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5696 | 56.96% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.9603 | 96.03% |
| Skin irritation | + | 0.5828 | 58.28% |
| Skin corrosion | - | 0.8817 | 88.17% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7976 | 79.76% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5200 | 52.00% |
| skin sensitisation | - | 0.8482 | 84.82% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5096 | 50.96% |
| Acute Oral Toxicity (c) | III | 0.4028 | 40.28% |
| Estrogen receptor binding | + | 0.6092 | 60.92% |
| Androgen receptor binding | - | 0.4859 | 48.59% |
| Thyroid receptor binding | - | 0.5312 | 53.12% |
| Glucocorticoid receptor binding | + | 0.7187 | 71.87% |
| Aromatase binding | - | 0.4924 | 49.24% |
| PPAR gamma | - | 0.5610 | 56.10% |
| Honey bee toxicity | - | 0.8701 | 87.01% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9617 | 96.17% |
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 | 98.96% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.17% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.89% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.44% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.07% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.00% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.31% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.00% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.57% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.34% | 85.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.07% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.02% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.88% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.80% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.25% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.68% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162815644 |
| LOTUS | LTS0039112 |
| wikiData | Q104198235 |