5,6-Dihydroxy-12-methyl-1-oxacyclododec-3-en-2-one
| Internal ID | 363a94ea-de66-4b83-b72c-fab26e166469 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 5,6-dihydroxy-12-methyl-1-oxacyclododec-3-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H20O4/c1-9-5-3-2-4-6-10(13)11(14)7-8-12(15)16-9/h7-11,13-14H,2-6H2,1H3 |
| InChI Key | PLHJPQNLCWFPFY-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H20O4 |
| Molecular Weight | 228.28 g/mol |
| Exact Mass | 228.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9173 | 91.73% |
| Caco-2 | + | 0.6126 | 61.26% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7236 | 72.36% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.9168 | 91.68% |
| OATP1B3 inhibitior | + | 0.9493 | 94.93% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | - | 0.9837 | 98.37% |
| P-glycoprotein inhibitior | - | 0.9706 | 97.06% |
| P-glycoprotein substrate | - | 0.9211 | 92.11% |
| CYP3A4 substrate | - | 0.5507 | 55.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8849 | 88.49% |
| CYP3A4 inhibition | - | 0.8778 | 87.78% |
| CYP2C9 inhibition | - | 0.9437 | 94.37% |
| CYP2C19 inhibition | - | 0.8299 | 82.99% |
| CYP2D6 inhibition | - | 0.9541 | 95.41% |
| CYP1A2 inhibition | - | 0.6246 | 62.46% |
| CYP2C8 inhibition | - | 0.9889 | 98.89% |
| CYP inhibitory promiscuity | - | 0.9876 | 98.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6869 | 68.69% |
| Eye corrosion | - | 0.9655 | 96.55% |
| Eye irritation | - | 0.9654 | 96.54% |
| Skin irritation | + | 0.5149 | 51.49% |
| Skin corrosion | - | 0.8832 | 88.32% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7158 | 71.58% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5569 | 55.69% |
| skin sensitisation | - | 0.7618 | 76.18% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6217 | 62.17% |
| Acute Oral Toxicity (c) | IV | 0.4768 | 47.68% |
| Estrogen receptor binding | - | 0.7378 | 73.78% |
| Androgen receptor binding | - | 0.7983 | 79.83% |
| Thyroid receptor binding | - | 0.6162 | 61.62% |
| Glucocorticoid receptor binding | + | 0.6747 | 67.47% |
| Aromatase binding | - | 0.7995 | 79.95% |
| PPAR gamma | - | 0.7067 | 70.67% |
| Honey bee toxicity | - | 0.9682 | 96.82% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9312 | 93.12% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.00% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.24% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.14% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.74% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.41% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.16% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.97% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.68% | 100.00% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 83.33% | 99.29% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.04% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.40% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.74% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.31% | 95.89% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.84% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53427216 |
| LOTUS | LTS0017048 |
| wikiData | Q104194964 |