5-Hydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-diene-2,8-dione
| Internal ID | 630f0dd6-c79b-4626-8d3f-cd524bbf1240 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 5-hydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-diene-2,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O4/c1-12-6-5-7-13(2)15(18)8-10-17(4,20)11-9-16(19)21-14(12)3/h7-8,10,12,14,20H,5-6,9,11H2,1-4H3 |
| InChI Key | SHWLGAPFGGHMLB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H26O4 |
| Molecular Weight | 294.40 g/mol |
| Exact Mass | 294.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.95 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | + | 0.8803 | 88.03% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6397 | 63.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9267 | 92.67% |
| OATP1B3 inhibitior | + | 0.9542 | 95.42% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6771 | 67.71% |
| BSEP inhibitior | - | 0.5621 | 56.21% |
| P-glycoprotein inhibitior | - | 0.8688 | 86.88% |
| P-glycoprotein substrate | - | 0.8442 | 84.42% |
| CYP3A4 substrate | + | 0.5937 | 59.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9068 | 90.68% |
| CYP3A4 inhibition | - | 0.7959 | 79.59% |
| CYP2C9 inhibition | - | 0.9320 | 93.20% |
| CYP2C19 inhibition | - | 0.9406 | 94.06% |
| CYP2D6 inhibition | - | 0.9450 | 94.50% |
| CYP1A2 inhibition | - | 0.7587 | 75.87% |
| CYP2C8 inhibition | - | 0.8182 | 81.82% |
| CYP inhibitory promiscuity | - | 0.9826 | 98.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8628 | 86.28% |
| Carcinogenicity (trinary) | Non-required | 0.6138 | 61.38% |
| Eye corrosion | - | 0.9771 | 97.71% |
| Eye irritation | - | 0.9063 | 90.63% |
| Skin irritation | + | 0.6164 | 61.64% |
| Skin corrosion | - | 0.8479 | 84.79% |
| Ames mutagenesis | - | 0.6940 | 69.40% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4694 | 46.94% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6982 | 69.82% |
| skin sensitisation | - | 0.5646 | 56.46% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6011 | 60.11% |
| Acute Oral Toxicity (c) | III | 0.6561 | 65.61% |
| Estrogen receptor binding | - | 0.6358 | 63.58% |
| Androgen receptor binding | - | 0.7255 | 72.55% |
| Thyroid receptor binding | - | 0.6247 | 62.47% |
| Glucocorticoid receptor binding | - | 0.4638 | 46.38% |
| Aromatase binding | - | 0.7751 | 77.51% |
| PPAR gamma | - | 0.6583 | 65.83% |
| Honey bee toxicity | - | 0.9183 | 91.83% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8541 | 85.41% |
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 |
|---|---|---|---|---|
| CHEMBL4072 | P07858 | Cathepsin B | 92.16% | 93.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.94% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.46% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.32% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.34% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.59% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.96% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.48% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.83% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.23% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.65% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.56% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.94% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.26% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.88% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.46% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85187623 |
| LOTUS | LTS0112384 |
| wikiData | Q105253242 |