Arenolide
| Internal ID | 392100a8-0355-423d-ab35-b42a8527d7a1 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (6R,7E,10R,14S)-14-(6,8-dihydroxy-2-methylidenenonyl)-6,10-dihydroxy-8-methyl-12-methylidene-1-oxacyclotetradec-7-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H42O6/c1-17(7-5-8-22(28)16-20(4)26)14-24-15-19(3)13-23(29)12-18(2)11-21(27)9-6-10-25(30)31-24/h11,20-24,26-29H,1,3,5-10,12-16H2,2,4H3/b18-11+/t20?,21-,22?,23+,24+/m1/s1 |
| InChI Key | ZDRUEHAANPCQTG-NARSDYRHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H42O6 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.73 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| CHEMBL516990 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8953 | 89.53% |
| Caco-2 | - | 0.6808 | 68.08% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6505 | 65.05% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8171 | 81.71% |
| OATP1B3 inhibitior | + | 0.9455 | 94.55% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6099 | 60.99% |
| P-glycoprotein inhibitior | - | 0.5951 | 59.51% |
| P-glycoprotein substrate | + | 0.5220 | 52.20% |
| CYP3A4 substrate | + | 0.6541 | 65.41% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.8501 | 85.01% |
| CYP3A4 inhibition | + | 0.6396 | 63.96% |
| CYP2C9 inhibition | - | 0.8799 | 87.99% |
| CYP2C19 inhibition | - | 0.6795 | 67.95% |
| CYP2D6 inhibition | - | 0.9113 | 91.13% |
| CYP1A2 inhibition | - | 0.7528 | 75.28% |
| CYP2C8 inhibition | - | 0.7173 | 71.73% |
| CYP inhibitory promiscuity | - | 0.8934 | 89.34% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.6679 | 66.79% |
| Eye corrosion | - | 0.9673 | 96.73% |
| Eye irritation | - | 0.8552 | 85.52% |
| Skin irritation | - | 0.6774 | 67.74% |
| Skin corrosion | - | 0.9461 | 94.61% |
| Ames mutagenesis | - | 0.6883 | 68.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4097 | 40.97% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5053 | 50.53% |
| skin sensitisation | - | 0.7205 | 72.05% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5966 | 59.66% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7839 | 78.39% |
| Acute Oral Toxicity (c) | III | 0.5273 | 52.73% |
| Estrogen receptor binding | + | 0.6377 | 63.77% |
| Androgen receptor binding | - | 0.6874 | 68.74% |
| Thyroid receptor binding | + | 0.5588 | 55.88% |
| Glucocorticoid receptor binding | + | 0.6769 | 67.69% |
| Aromatase binding | + | 0.6320 | 63.20% |
| PPAR gamma | + | 0.6294 | 62.94% |
| Honey bee toxicity | - | 0.8596 | 85.96% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.9256 | 92.56% |
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 | 98.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.47% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.46% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.23% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.90% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.13% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.03% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.08% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.45% | 93.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.30% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.54% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.83% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.61% | 90.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.75% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.42% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.13% | 86.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.05% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.58% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.38% | 93.18% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.15% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.11% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10741676 |
| LOTUS | LTS0003133 |
| wikiData | Q105372648 |