(3E,5R,6E,9E,13S)-5-hydroxy-5,9,13-trimethyl-1-oxacyclotetradeca-3,6,9-triene-2,8-dione
| Internal ID | 26bd4a8f-b03e-4a70-81ed-8fc6e3d2bae1 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5R,6E,9E,13S)-5-hydroxy-5,9,13-trimethyl-1-oxacyclotetradeca-3,6,9-triene-2,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22O4/c1-12-5-4-6-13(2)14(17)7-9-16(3,19)10-8-15(18)20-11-12/h6-10,12,19H,4-5,11H2,1-3H3/b9-7+,10-8+,13-6+/t12-,16+/m0/s1 |
| InChI Key | BCZGASPHWCSCEP-ACACXYQQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H22O4 |
| Molecular Weight | 278.34 g/mol |
| Exact Mass | 278.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9767 | 97.67% |
| Caco-2 | + | 0.7934 | 79.34% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7549 | 75.49% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.9470 | 94.70% |
| OATP1B3 inhibitior | + | 0.9534 | 95.34% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5771 | 57.71% |
| BSEP inhibitior | - | 0.7115 | 71.15% |
| P-glycoprotein inhibitior | - | 0.9389 | 93.89% |
| P-glycoprotein substrate | - | 0.8551 | 85.51% |
| CYP3A4 substrate | + | 0.5814 | 58.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9065 | 90.65% |
| CYP3A4 inhibition | - | 0.6938 | 69.38% |
| CYP2C9 inhibition | - | 0.8462 | 84.62% |
| CYP2C19 inhibition | - | 0.9044 | 90.44% |
| CYP2D6 inhibition | - | 0.9005 | 90.05% |
| CYP1A2 inhibition | + | 0.5413 | 54.13% |
| CYP2C8 inhibition | - | 0.9201 | 92.01% |
| CYP inhibitory promiscuity | - | 0.9571 | 95.71% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8128 | 81.28% |
| Carcinogenicity (trinary) | Non-required | 0.5928 | 59.28% |
| Eye corrosion | - | 0.9709 | 97.09% |
| Eye irritation | - | 0.8979 | 89.79% |
| Skin irritation | + | 0.5355 | 53.55% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.5770 | 57.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5764 | 57.64% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.7552 | 75.52% |
| skin sensitisation | - | 0.6908 | 69.08% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7272 | 72.72% |
| Acute Oral Toxicity (c) | III | 0.6851 | 68.51% |
| Estrogen receptor binding | - | 0.7756 | 77.56% |
| Androgen receptor binding | - | 0.7041 | 70.41% |
| Thyroid receptor binding | - | 0.7486 | 74.86% |
| Glucocorticoid receptor binding | - | 0.5400 | 54.00% |
| Aromatase binding | - | 0.6841 | 68.41% |
| PPAR gamma | - | 0.7400 | 74.00% |
| Honey bee toxicity | - | 0.9011 | 90.11% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9724 | 97.24% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.86% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.43% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.24% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.03% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.94% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.86% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.69% | 96.77% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.18% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.15% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.57% | 86.33% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.01% | 86.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.90% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163107396 |
| LOTUS | LTS0163555 |
| wikiData | Q104923753 |