4,10-Dihydroxy-12-methyl-1-oxacyclododec-5-ene-2,8-dione
| Internal ID | 08fc84cd-1118-4e37-8bbc-c8c8fb4bc375 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 4,10-dihydroxy-12-methyl-1-oxacyclododec-5-ene-2,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18O5/c1-8-5-11(15)6-9(13)3-2-4-10(14)7-12(16)17-8/h2,4,8,10-11,14-15H,3,5-7H2,1H3 |
| InChI Key | RJASZLOHRFNJHC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H18O5 |
| Molecular Weight | 242.27 g/mol |
| Exact Mass | 242.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.34 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9347 | 93.47% |
| Caco-2 | + | 0.6439 | 64.39% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6435 | 64.35% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8994 | 89.94% |
| OATP1B3 inhibitior | + | 0.9700 | 97.00% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9595 | 95.95% |
| P-glycoprotein inhibitior | - | 0.9734 | 97.34% |
| P-glycoprotein substrate | - | 0.8851 | 88.51% |
| CYP3A4 substrate | - | 0.5451 | 54.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8553 | 85.53% |
| CYP3A4 inhibition | - | 0.8429 | 84.29% |
| CYP2C9 inhibition | - | 0.9158 | 91.58% |
| CYP2C19 inhibition | - | 0.9324 | 93.24% |
| CYP2D6 inhibition | - | 0.9548 | 95.48% |
| CYP1A2 inhibition | - | 0.8539 | 85.39% |
| CYP2C8 inhibition | - | 0.9502 | 95.02% |
| CYP inhibitory promiscuity | - | 0.9852 | 98.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8328 | 83.28% |
| Carcinogenicity (trinary) | Non-required | 0.6008 | 60.08% |
| Eye corrosion | - | 0.8870 | 88.70% |
| Eye irritation | + | 0.7860 | 78.60% |
| Skin irritation | - | 0.5656 | 56.56% |
| Skin corrosion | - | 0.7492 | 74.92% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8258 | 82.58% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6468 | 64.68% |
| skin sensitisation | - | 0.8541 | 85.41% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7491 | 74.91% |
| Acute Oral Toxicity (c) | III | 0.5071 | 50.71% |
| Estrogen receptor binding | - | 0.7288 | 72.88% |
| Androgen receptor binding | - | 0.6426 | 64.26% |
| Thyroid receptor binding | - | 0.7001 | 70.01% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.8690 | 86.90% |
| PPAR gamma | - | 0.7647 | 76.47% |
| Honey bee toxicity | - | 0.8832 | 88.32% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7291 | 72.91% |
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 | 90.63% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.87% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.65% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.87% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.10% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.69% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.06% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.95% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.91% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.00% | 99.23% |
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 | 162984027 |
| LOTUS | LTS0120304 |
| wikiData | Q104196657 |