4-[13-[5-[5-(1-hydroxy-5-oxoundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
| Internal ID | a1292346-6cbf-4a12-aa06-db58606670bb |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | 4-[13-[5-[5-(1-hydroxy-5-oxoundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one |
| SMILES (Canonical) | CCCCCCC(=O)CCCC(C1CCC(O1)C2CCC(O2)CCCCCCCCCCCCCC3=CC(OC3=O)C)O |
| SMILES (Isomeric) | CCCCCCC(=O)CCCC(C1CCC(O1)C2CCC(O2)CCCCCCCCCCCCCC3=CC(OC3=O)C)O |
| InChI | InChI=1S/C37H64O6/c1-3-4-5-16-20-31(38)21-18-23-33(39)34-26-27-36(43-34)35-25-24-32(42-35)22-17-14-12-10-8-6-7-9-11-13-15-19-30-28-29(2)41-37(30)40/h28-29,32-36,39H,3-27H2,1-2H3 |
| InChI Key | RLICNSMALRTYLN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H64O6 |
| Molecular Weight | 604.90 g/mol |
| Exact Mass | 604.47028976 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 10.20 |
| Atomic LogP (AlogP) | 9.10 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
![2D Structure of 4-[13-[5-[5-(1-hydroxy-5-oxoundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-13-5-5-1-hydroxy-5-oxoundecyloxolan-2-yloxolan-2-yltridecyl-2-methyl-2h-furan-5-one.jpg "2D Structure of 4-[13-[5-[5-(1-hydroxy-5-oxoundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9778 | 97.78% |
| Caco-2 | - | 0.7887 | 78.87% |
| Blood Brain Barrier | + | 0.6605 | 66.05% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.8173 | 81.73% |
| OATP2B1 inhibitior | - | 0.5651 | 56.51% |
| OATP1B1 inhibitior | + | 0.8484 | 84.84% |
| OATP1B3 inhibitior | + | 0.9121 | 91.21% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8244 | 82.44% |
| P-glycoprotein inhibitior | + | 0.6791 | 67.91% |
| P-glycoprotein substrate | + | 0.5752 | 57.52% |
| CYP3A4 substrate | + | 0.6559 | 65.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8896 | 88.96% |
| CYP3A4 inhibition | - | 0.7338 | 73.38% |
| CYP2C9 inhibition | - | 0.8549 | 85.49% |
| CYP2C19 inhibition | - | 0.7262 | 72.62% |
| CYP2D6 inhibition | - | 0.9075 | 90.75% |
| CYP1A2 inhibition | - | 0.7927 | 79.27% |
| CYP2C8 inhibition | + | 0.5246 | 52.46% |
| CYP inhibitory promiscuity | - | 0.9018 | 90.18% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6254 | 62.54% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.8582 | 85.82% |
| Skin irritation | - | 0.5344 | 53.44% |
| Skin corrosion | - | 0.9220 | 92.20% |
| Ames mutagenesis | - | 0.7237 | 72.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5510 | 55.10% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5323 | 53.23% |
| skin sensitisation | - | 0.8419 | 84.19% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7191 | 71.91% |
| Acute Oral Toxicity (c) | III | 0.4619 | 46.19% |
| Estrogen receptor binding | + | 0.7599 | 75.99% |
| Androgen receptor binding | - | 0.5252 | 52.52% |
| Thyroid receptor binding | - | 0.6677 | 66.77% |
| Glucocorticoid receptor binding | - | 0.5547 | 55.47% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5386 | 53.86% |
| Honey bee toxicity | - | 0.8952 | 89.52% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6175 | 61.75% |
| Fish aquatic toxicity | + | 0.9844 | 98.44% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.63% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.01% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.80% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.39% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.28% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.73% | 85.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.73% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.75% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.47% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.91% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.79% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.47% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.41% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.25% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.96% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.79% | 97.79% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.66% | 92.50% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.19% | 93.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.26% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.69% | 93.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.58% | 93.18% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.27% | 95.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.08% | 98.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101600446 |
| LOTUS | LTS0198473 |
| wikiData | Q105240120 |