4-Dechloro-14-deoxy-oxacyclododecindione
| Internal ID | acd6afee-c37e-45c3-8c67-fa9b5da4c376 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (9E)-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/C18H22O5/c1-10-5-4-6-11(2)18(22)17-13(7-14(19)9-15(17)20)8-16(21)23-12(10)3/h6-7,9-10,12,19-20H,4-5,8H2,1-3H3/b11-6+ |
| InChI Key | JYBNMVFVNYPUSA-IZZDOVSWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H22O5 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.13 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 4-dechloro-14-deoxy-oxacyclododecindione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9474 | 94.74% |
| Caco-2 | + | 0.8568 | 85.68% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6284 | 62.84% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9296 | 92.96% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6158 | 61.58% |
| P-glycoprotein inhibitior | - | 0.7857 | 78.57% |
| P-glycoprotein substrate | - | 0.8570 | 85.70% |
| CYP3A4 substrate | + | 0.5607 | 56.07% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.5586 | 55.86% |
| CYP2C9 inhibition | - | 0.6649 | 66.49% |
| CYP2C19 inhibition | - | 0.6848 | 68.48% |
| CYP2D6 inhibition | - | 0.8642 | 86.42% |
| CYP1A2 inhibition | + | 0.7844 | 78.44% |
| CYP2C8 inhibition | - | 0.6440 | 64.40% |
| CYP inhibitory promiscuity | - | 0.7353 | 73.53% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9311 | 93.11% |
| Carcinogenicity (trinary) | Non-required | 0.6335 | 63.35% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.8448 | 84.48% |
| Skin irritation | - | 0.5800 | 58.00% |
| Skin corrosion | - | 0.8880 | 88.80% |
| Ames mutagenesis | - | 0.6215 | 62.15% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7789 | 77.89% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6542 | 65.42% |
| skin sensitisation | - | 0.6456 | 64.56% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6170 | 61.70% |
| Acute Oral Toxicity (c) | II | 0.3271 | 32.71% |
| Estrogen receptor binding | + | 0.7186 | 71.86% |
| Androgen receptor binding | + | 0.6906 | 69.06% |
| Thyroid receptor binding | - | 0.6714 | 67.14% |
| Glucocorticoid receptor binding | + | 0.7843 | 78.43% |
| Aromatase binding | + | 0.5803 | 58.03% |
| PPAR gamma | + | 0.7904 | 79.04% |
| Honey bee toxicity | - | 0.8887 | 88.87% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9858 | 98.58% |
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 | 96.64% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.22% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.31% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.40% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.79% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.79% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.87% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.44% | 99.23% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 86.76% | 96.12% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.31% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.26% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.57% | 96.21% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.20% | 86.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.97% | 92.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.72% | 90.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.45% | 94.80% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.11% | 95.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.31% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.04% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.03% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.71% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.64% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.88% | 91.49% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.31% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101896444 |
| LOTUS | LTS0151591 |
| wikiData | Q105136906 |