4,8-Dihydroxy-12-methyl-1-oxacyclododeca-5,9-dien-2-one
| Internal ID | 3eaf52ef-a449-4ac8-a62c-8e317c51d71a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 4,8-dihydroxy-12-methyl-1-oxacyclododeca-5,9-dien-2-one |
| SMILES (Canonical) | CC1CC=CC(CC=CC(CC(=O)O1)O)O |
| SMILES (Isomeric) | CC1CC=CC(CC=CC(CC(=O)O1)O)O |
| InChI | InChI=1S/C12H18O4/c1-9-4-2-5-10(13)6-3-7-11(14)8-12(15)16-9/h2-3,5,7,9-11,13-14H,4,6,8H2,1H3 |
| InChI Key | WIRADFMHKYOZSJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H18O4 |
| Molecular Weight | 226.27 g/mol |
| Exact Mass | 226.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.94 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9592 | 95.92% |
| Caco-2 | + | 0.5937 | 59.37% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5571 | 55.71% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.9117 | 91.17% |
| OATP1B3 inhibitior | + | 0.9696 | 96.96% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9115 | 91.15% |
| P-glycoprotein inhibitior | - | 0.9798 | 97.98% |
| P-glycoprotein substrate | - | 0.9234 | 92.34% |
| CYP3A4 substrate | - | 0.5818 | 58.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8541 | 85.41% |
| CYP3A4 inhibition | - | 0.8455 | 84.55% |
| CYP2C9 inhibition | - | 0.9177 | 91.77% |
| CYP2C19 inhibition | - | 0.9061 | 90.61% |
| CYP2D6 inhibition | - | 0.9586 | 95.86% |
| CYP1A2 inhibition | - | 0.7644 | 76.44% |
| CYP2C8 inhibition | - | 0.9850 | 98.50% |
| CYP inhibitory promiscuity | - | 0.9660 | 96.60% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8328 | 83.28% |
| Carcinogenicity (trinary) | Non-required | 0.5758 | 57.58% |
| Eye corrosion | - | 0.8911 | 89.11% |
| Eye irritation | + | 0.8682 | 86.82% |
| Skin irritation | - | 0.5442 | 54.42% |
| Skin corrosion | - | 0.7765 | 77.65% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6544 | 65.44% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6791 | 67.91% |
| skin sensitisation | - | 0.7976 | 79.76% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7709 | 77.09% |
| Acute Oral Toxicity (c) | III | 0.5284 | 52.84% |
| Estrogen receptor binding | - | 0.8421 | 84.21% |
| Androgen receptor binding | - | 0.7410 | 74.10% |
| Thyroid receptor binding | - | 0.7598 | 75.98% |
| Glucocorticoid receptor binding | - | 0.5660 | 56.60% |
| Aromatase binding | - | 0.7500 | 75.00% |
| PPAR gamma | - | 0.7521 | 75.21% |
| Honey bee toxicity | - | 0.9428 | 94.28% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.6425 | 64.25% |
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 | 90.14% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.65% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.43% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.20% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.02% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.02% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.55% | 94.73% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.77% | 96.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.62% | 95.71% |
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 | 162987452 |
| LOTUS | LTS0168564 |
| wikiData | Q104200258 |