3-Docosa-3,6,9,12-tetraenyl-5-hydroxy-5-methylfuran-2-one
| Internal ID | 7d6e7bbe-e91b-4243-a0bb-3dc9c7d673fd |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | 3-docosa-3,6,9,12-tetraenyl-5-hydroxy-5-methylfuran-2-one |
| SMILES (Canonical) | CCCCCCCCCC=CCC=CCC=CCC=CCCC1=CC(OC1=O)(C)O |
| SMILES (Isomeric) | CCCCCCCCCC=CCC=CCC=CCC=CCCC1=CC(OC1=O)(C)O |
| InChI | InChI=1S/C27H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-24-27(2,29)30-26(25)28/h11-12,14-15,17-18,20-21,24,29H,3-10,13,16,19,22-23H2,1-2H3 |
| InChI Key | RXCSTBWNEQFOHO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O3 |
| Molecular Weight | 414.60 g/mol |
| Exact Mass | 414.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 7.49 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9786 | 97.86% |
| Caco-2 | - | 0.7219 | 72.19% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6368 | 63.68% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | - | 0.3263 | 32.63% |
| OATP1B3 inhibitior | + | 0.9534 | 95.34% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.9305 | 93.05% |
| P-glycoprotein inhibitior | + | 0.5755 | 57.55% |
| P-glycoprotein substrate | - | 0.8608 | 86.08% |
| CYP3A4 substrate | + | 0.5531 | 55.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.5904 | 59.04% |
| CYP2C9 inhibition | - | 0.7836 | 78.36% |
| CYP2C19 inhibition | - | 0.6378 | 63.78% |
| CYP2D6 inhibition | - | 0.8938 | 89.38% |
| CYP1A2 inhibition | - | 0.5058 | 50.58% |
| CYP2C8 inhibition | - | 0.7884 | 78.84% |
| CYP inhibitory promiscuity | - | 0.6482 | 64.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5892 | 58.92% |
| Eye corrosion | - | 0.9491 | 94.91% |
| Eye irritation | - | 0.8892 | 88.92% |
| Skin irritation | + | 0.6171 | 61.71% |
| Skin corrosion | - | 0.9082 | 90.82% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6946 | 69.46% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5799 | 57.99% |
| skin sensitisation | - | 0.5969 | 59.69% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6047 | 60.47% |
| Acute Oral Toxicity (c) | III | 0.5326 | 53.26% |
| Estrogen receptor binding | + | 0.6895 | 68.95% |
| Androgen receptor binding | - | 0.6126 | 61.26% |
| Thyroid receptor binding | - | 0.5405 | 54.05% |
| Glucocorticoid receptor binding | + | 0.7267 | 72.67% |
| Aromatase binding | - | 0.5347 | 53.47% |
| PPAR gamma | - | 0.5403 | 54.03% |
| Honey bee toxicity | - | 0.9807 | 98.07% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.8384 | 83.84% |
| Fish aquatic toxicity | + | 0.9901 | 99.01% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.42% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.02% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.47% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.39% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.65% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.98% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.66% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.10% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.15% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.22% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.60% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.51% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74051546 |
| LOTUS | LTS0153287 |
| wikiData | Q105246930 |