(4R,5S,12S)-4,5-dihydroxy-12-methyl-oxacyclododecan-2-one
| Internal ID | d997f8bc-f977-486d-9bb4-a20962276d19 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4R,5S,12S)-4,5-dihydroxy-12-methyl-oxacyclododecan-2-one |
| SMILES (Canonical) | CC1CCCCCCC(C(CC(=O)O1)O)O |
| SMILES (Isomeric) | C[C@H]1CCCCCC[C@@H]([C@@H](CC(=O)O1)O)O |
| InChI | InChI=1S/C12H22O4/c1-9-6-4-2-3-5-7-10(13)11(14)8-12(15)16-9/h9-11,13-14H,2-8H2,1H3/t9-,10-,11+/m0/s1 |
| InChI Key | CTRDXWHAKGQMPY-GARJFASQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H22O4 |
| Molecular Weight | 230.30 g/mol |
| Exact Mass | 230.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8652 | 86.52% |
| Caco-2 | + | 0.6776 | 67.76% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7300 | 73.00% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.9212 | 92.12% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9321 | 93.21% |
| BSEP inhibitior | - | 0.9343 | 93.43% |
| P-glycoprotein inhibitior | - | 0.9459 | 94.59% |
| P-glycoprotein substrate | - | 0.9337 | 93.37% |
| CYP3A4 substrate | - | 0.5873 | 58.73% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8485 | 84.85% |
| CYP3A4 inhibition | - | 0.8712 | 87.12% |
| CYP2C9 inhibition | - | 0.9317 | 93.17% |
| CYP2C19 inhibition | - | 0.8352 | 83.52% |
| CYP2D6 inhibition | - | 0.9595 | 95.95% |
| CYP1A2 inhibition | - | 0.6167 | 61.67% |
| CYP2C8 inhibition | - | 0.9865 | 98.65% |
| CYP inhibitory promiscuity | - | 0.9938 | 99.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6885 | 68.85% |
| Eye corrosion | - | 0.9700 | 97.00% |
| Eye irritation | - | 0.8162 | 81.62% |
| Skin irritation | + | 0.4899 | 48.99% |
| Skin corrosion | - | 0.8306 | 83.06% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6827 | 68.27% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6594 | 65.94% |
| skin sensitisation | - | 0.8523 | 85.23% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5132 | 51.32% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5825 | 58.25% |
| Acute Oral Toxicity (c) | IV | 0.4630 | 46.30% |
| Estrogen receptor binding | - | 0.7454 | 74.54% |
| Androgen receptor binding | - | 0.7064 | 70.64% |
| Thyroid receptor binding | - | 0.6509 | 65.09% |
| Glucocorticoid receptor binding | - | 0.5177 | 51.77% |
| Aromatase binding | - | 0.8306 | 83.06% |
| PPAR gamma | - | 0.7950 | 79.50% |
| Honey bee toxicity | - | 0.9740 | 97.40% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8305 | 83.05% |
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 | 93.12% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.40% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.66% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.29% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.93% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.74% | 95.56% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 83.37% | 99.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.97% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.21% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.17% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.06% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163072772 |
| LOTUS | LTS0270186 |
| wikiData | Q104970006 |