14-Deoxy-oxacylododecindione
| Internal ID | 0ce20dcf-f7f0-48e1-b6d3-d71bcf6d1387 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (9E)-16-chloro-13,15-dihydroxy-5,6,10-trimethyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H21ClO5/c1-9-5-4-6-10(2)18(23)16-12(7-15(22)24-11(9)3)17(19)14(21)8-13(16)20/h6,8-9,11,20-21H,4-5,7H2,1-3H3/b10-6+ |
| InChI Key | SQFBFKKGAWCQAU-UXBLZVDNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H21ClO5 |
| Molecular Weight | 352.80 g/mol |
| Exact Mass | 352.1077515 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL3400935 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9649 | 96.49% |
| Caco-2 | + | 0.7802 | 78.02% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6195 | 61.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9216 | 92.16% |
| OATP1B3 inhibitior | + | 0.9096 | 90.96% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5467 | 54.67% |
| P-glycoprotein inhibitior | - | 0.8231 | 82.31% |
| P-glycoprotein substrate | - | 0.8293 | 82.93% |
| CYP3A4 substrate | + | 0.5804 | 58.04% |
| CYP2C9 substrate | - | 0.7872 | 78.72% |
| CYP2D6 substrate | - | 0.8809 | 88.09% |
| CYP3A4 inhibition | - | 0.6571 | 65.71% |
| CYP2C9 inhibition | - | 0.6003 | 60.03% |
| CYP2C19 inhibition | - | 0.7238 | 72.38% |
| CYP2D6 inhibition | - | 0.8478 | 84.78% |
| CYP1A2 inhibition | + | 0.6028 | 60.28% |
| CYP2C8 inhibition | - | 0.6895 | 68.95% |
| CYP inhibitory promiscuity | - | 0.6931 | 69.31% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8024 | 80.24% |
| Carcinogenicity (trinary) | Non-required | 0.4918 | 49.18% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9145 | 91.45% |
| Skin irritation | - | 0.6383 | 63.83% |
| Skin corrosion | - | 0.8810 | 88.10% |
| Ames mutagenesis | - | 0.5615 | 56.15% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7258 | 72.58% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6417 | 64.17% |
| skin sensitisation | - | 0.7035 | 70.35% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6084 | 60.84% |
| Acute Oral Toxicity (c) | III | 0.3576 | 35.76% |
| Estrogen receptor binding | + | 0.7267 | 72.67% |
| Androgen receptor binding | + | 0.7071 | 70.71% |
| Thyroid receptor binding | - | 0.5762 | 57.62% |
| Glucocorticoid receptor binding | + | 0.8556 | 85.56% |
| Aromatase binding | + | 0.5858 | 58.58% |
| PPAR gamma | + | 0.8807 | 88.07% |
| Honey bee toxicity | - | 0.8811 | 88.11% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9953 | 99.53% |
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 | 97.85% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.13% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.26% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.48% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.96% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.96% | 86.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.93% | 93.40% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.93% | 91.49% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.58% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.04% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.93% | 94.80% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.04% | 90.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.54% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.81% | 89.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.78% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.51% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.11% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.42% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 118728138 |
| LOTUS | LTS0193274 |
| wikiData | Q77424802 |