(6Z,12R,14S)-12-hydroxy-14-methyl-1-oxacyclotetradec-6-en-2-one
| Internal ID | c44f6f42-4db2-49c0-9631-989152f9a754 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (6Z,12R,14S)-12-hydroxy-14-methyl-1-oxacyclotetradec-6-en-2-one |
| SMILES (Canonical) | CC1CC(CCCCC=CCCCC(=O)O1)O |
| SMILES (Isomeric) | C[C@H]1C[C@@H](CCCC/C=C\CCCC(=O)O1)O |
| InChI | InChI=1S/C14H24O3/c1-12-11-13(15)9-7-5-3-2-4-6-8-10-14(16)17-12/h2,4,12-13,15H,3,5-11H2,1H3/b4-2-/t12-,13+/m0/s1 |
| InChI Key | PJUSYCAFQVDQIH-GQYCNYHZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H24O3 |
| Molecular Weight | 240.34 g/mol |
| Exact Mass | 240.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.8363 | 83.63% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5547 | 55.47% |
| OATP2B1 inhibitior | - | 0.8491 | 84.91% |
| OATP1B1 inhibitior | + | 0.8666 | 86.66% |
| OATP1B3 inhibitior | + | 0.9520 | 95.20% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6713 | 67.13% |
| P-glycoprotein inhibitior | - | 0.9545 | 95.45% |
| P-glycoprotein substrate | - | 0.9461 | 94.61% |
| CYP3A4 substrate | - | 0.5330 | 53.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8541 | 85.41% |
| CYP3A4 inhibition | - | 0.8772 | 87.72% |
| CYP2C9 inhibition | - | 0.9251 | 92.51% |
| CYP2C19 inhibition | - | 0.8313 | 83.13% |
| CYP2D6 inhibition | - | 0.9651 | 96.51% |
| CYP1A2 inhibition | - | 0.6121 | 61.21% |
| CYP2C8 inhibition | - | 0.9551 | 95.51% |
| CYP inhibitory promiscuity | - | 0.9780 | 97.80% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.5765 | 57.65% |
| Eye corrosion | - | 0.7502 | 75.02% |
| Eye irritation | + | 0.5813 | 58.13% |
| Skin irritation | + | 0.5845 | 58.45% |
| Skin corrosion | - | 0.8439 | 84.39% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5150 | 51.50% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6979 | 69.79% |
| skin sensitisation | - | 0.7178 | 71.78% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5281 | 52.81% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5075 | 50.75% |
| Acute Oral Toxicity (c) | III | 0.5912 | 59.12% |
| Estrogen receptor binding | - | 0.6156 | 61.56% |
| Androgen receptor binding | - | 0.8771 | 87.71% |
| Thyroid receptor binding | - | 0.5931 | 59.31% |
| Glucocorticoid receptor binding | + | 0.6106 | 61.06% |
| Aromatase binding | - | 0.8452 | 84.52% |
| PPAR gamma | - | 0.5926 | 59.26% |
| Honey bee toxicity | - | 0.9274 | 92.74% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7125 | 71.25% |
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 | 91.36% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.36% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.47% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.25% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.15% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.97% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.07% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.25% | 99.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.21% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.20% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163190496 |
| LOTUS | LTS0144147 |
| wikiData | Q105210165 |