4-[13-[5-[5-(1,5-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl]-3,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one
| Internal ID | 00f9ea08-2b00-4402-ac70-30f1cb7ed6f2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | 4-[13-[5-[5-(1,5-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl]-3,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H66O8/c1-3-4-5-11-15-29(38)17-14-19-32(41)34-23-25-36(45-34)35-24-22-33(44-35)31(40)18-13-10-8-6-7-9-12-16-30(39)21-20-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3 |
| InChI Key | TWTBOPCYWWNZHH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H66O8 |
| Molecular Weight | 638.90 g/mol |
| Exact Mass | 638.47576906 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 6.83 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
![2D Structure of 4-[13-[5-[5-(1,5-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl]-3,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/a9d38340-8531-11ee-a205-3f458e5e9ae6.jpg "2D Structure of 4-[13-[5-[5-(1,5-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl]-3,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9762 | 97.62% |
| Caco-2 | - | 0.8418 | 84.18% |
| Blood Brain Barrier | + | 0.5105 | 51.05% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7725 | 77.25% |
| OATP2B1 inhibitior | - | 0.5665 | 56.65% |
| OATP1B1 inhibitior | + | 0.8728 | 87.28% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5546 | 55.46% |
| P-glycoprotein inhibitior | + | 0.6283 | 62.83% |
| P-glycoprotein substrate | - | 0.5351 | 53.51% |
| CYP3A4 substrate | + | 0.6226 | 62.26% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8694 | 86.94% |
| CYP3A4 inhibition | - | 0.7070 | 70.70% |
| CYP2C9 inhibition | - | 0.8653 | 86.53% |
| CYP2C19 inhibition | - | 0.6620 | 66.20% |
| CYP2D6 inhibition | - | 0.9054 | 90.54% |
| CYP1A2 inhibition | - | 0.7836 | 78.36% |
| CYP2C8 inhibition | - | 0.6560 | 65.60% |
| CYP inhibitory promiscuity | - | 0.8039 | 80.39% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5983 | 59.83% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.8868 | 88.68% |
| Skin irritation | - | 0.5841 | 58.41% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | - | 0.7837 | 78.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3750 | 37.50% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5623 | 56.23% |
| skin sensitisation | - | 0.8256 | 82.56% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.8020 | 80.20% |
| Acute Oral Toxicity (c) | III | 0.4228 | 42.28% |
| Estrogen receptor binding | + | 0.7659 | 76.59% |
| Androgen receptor binding | + | 0.5736 | 57.36% |
| Thyroid receptor binding | - | 0.5897 | 58.97% |
| Glucocorticoid receptor binding | - | 0.4821 | 48.21% |
| Aromatase binding | + | 0.6063 | 60.63% |
| PPAR gamma | - | 0.5116 | 51.16% |
| Honey bee toxicity | - | 0.9233 | 92.33% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6476 | 64.76% |
| Fish aquatic toxicity | + | 0.9781 | 97.81% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.42% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.71% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.53% | 91.11% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.39% | 85.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.04% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.06% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.55% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.18% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.66% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.04% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.71% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.89% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.04% | 93.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.78% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14779587 |
| LOTUS | LTS0073665 |
| wikiData | Q105266088 |