10-Hydroxy-14-methyl-1-oxacyclotetradeca-6,8-diene-2,5-dione
| Internal ID | 094f66e9-955d-4707-ab00-a608e441b11d |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 10-hydroxy-14-methyl-1-oxacyclotetradeca-6,8-diene-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20O4/c1-11-5-4-8-12(15)6-2-3-7-13(16)9-10-14(17)18-11/h2-3,6-7,11-12,15H,4-5,8-10H2,1H3 |
| InChI Key | YZNVCTMDYKESIP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20O4 |
| Molecular Weight | 252.31 g/mol |
| Exact Mass | 252.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9726 | 97.26% |
| Caco-2 | + | 0.6098 | 60.98% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7408 | 74.08% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8899 | 88.99% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | - | 0.7652 | 76.52% |
| P-glycoprotein inhibitior | - | 0.9398 | 93.98% |
| P-glycoprotein substrate | - | 0.9036 | 90.36% |
| CYP3A4 substrate | + | 0.5076 | 50.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8900 | 89.00% |
| CYP3A4 inhibition | - | 0.8865 | 88.65% |
| CYP2C9 inhibition | - | 0.9506 | 95.06% |
| CYP2C19 inhibition | - | 0.9284 | 92.84% |
| CYP2D6 inhibition | - | 0.9571 | 95.71% |
| CYP1A2 inhibition | - | 0.6469 | 64.69% |
| CYP2C8 inhibition | - | 0.9454 | 94.54% |
| CYP inhibitory promiscuity | - | 0.9928 | 99.28% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.8728 | 87.28% |
| Carcinogenicity (trinary) | Non-required | 0.6940 | 69.40% |
| Eye corrosion | - | 0.8749 | 87.49% |
| Eye irritation | - | 0.6194 | 61.94% |
| Skin irritation | + | 0.5942 | 59.42% |
| Skin corrosion | - | 0.7388 | 73.88% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6624 | 66.24% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5910 | 59.10% |
| skin sensitisation | - | 0.7903 | 79.03% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5857 | 58.57% |
| Acute Oral Toxicity (c) | III | 0.6005 | 60.05% |
| Estrogen receptor binding | - | 0.6435 | 64.35% |
| Androgen receptor binding | - | 0.8543 | 85.43% |
| Thyroid receptor binding | - | 0.7401 | 74.01% |
| Glucocorticoid receptor binding | - | 0.4751 | 47.51% |
| Aromatase binding | - | 0.7228 | 72.28% |
| PPAR gamma | - | 0.5832 | 58.32% |
| Honey bee toxicity | - | 0.9145 | 91.45% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8267 | 82.67% |
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 | 93.17% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.28% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.65% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.27% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.91% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.95% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.88% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.68% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.38% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.63% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.32% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162886687 |
| LOTUS | LTS0044720 |
| wikiData | Q104202224 |