3-Docosa-6,9,12-trienyl-5-hydroxy-5-methylfuran-2-one
| Internal ID | 9853fe9a-40d2-4075-8f5c-d863ba0f4eb9 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | 3-docosa-6,9,12-trienyl-5-hydroxy-5-methylfuran-2-one |
| SMILES (Canonical) | CCCCCCCCCC=CCC=CCC=CCCCCCC1=CC(OC1=O)(C)O |
| SMILES (Isomeric) | CCCCCCCCCC=CCC=CCC=CCCCCCC1=CC(OC1=O)(C)O |
| InChI | InChI=1S/C27H44O3/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/h11-12,14-15,17-18,24,29H,3-10,13,16,19-23H2,1-2H3 |
| InChI Key | JVTMISSEQVWUHD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O3 |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 416.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 9.20 |
| Atomic LogP (AlogP) | 7.72 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9786 | 97.86% |
| Caco-2 | - | 0.6857 | 68.57% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6368 | 63.68% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | - | 0.3201 | 32.01% |
| OATP1B3 inhibitior | + | 0.9534 | 95.34% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.8479 | 84.79% |
| P-glycoprotein inhibitior | + | 0.6125 | 61.25% |
| P-glycoprotein substrate | - | 0.8520 | 85.20% |
| CYP3A4 substrate | + | 0.5565 | 55.65% |
| 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 | - | 0.7650 | 76.50% |
| 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 | - | 0.8547 | 85.47% |
| Skin irritation | + | 0.6171 | 61.71% |
| Skin corrosion | - | 0.9082 | 90.82% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3803 | 38.03% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5924 | 59.24% |
| skin sensitisation | - | 0.5969 | 59.69% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6545 | 65.45% |
| Acute Oral Toxicity (c) | III | 0.5326 | 53.26% |
| Estrogen receptor binding | + | 0.6171 | 61.71% |
| Androgen receptor binding | - | 0.6003 | 60.03% |
| Thyroid receptor binding | + | 0.5130 | 51.30% |
| Glucocorticoid receptor binding | + | 0.6281 | 62.81% |
| Aromatase binding | - | 0.6254 | 62.54% |
| PPAR gamma | - | 0.5203 | 52.03% |
| Honey bee toxicity | - | 0.9796 | 97.96% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.8184 | 81.84% |
| 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 | 98.91% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.27% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.65% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.46% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.46% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.98% | 95.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.52% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.02% | 92.86% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.71% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.54% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.38% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.51% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.06% | 94.45% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.05% | 97.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 74051545 |
| LOTUS | LTS0165279 |
| wikiData | Q105135948 |