12-Hept-4-enoyl-1-oxacyclododeca-7,10-dien-2-one
| Internal ID | a829e57c-b047-4ac3-ab60-217e645fe7ae |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 12-hept-4-enoyl-1-oxacyclododeca-7,10-dien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H26O3/c1-2-3-4-10-13-16(19)17-14-11-8-6-5-7-9-12-15-18(20)21-17/h3-6,11,14,17H,2,7-10,12-13,15H2,1H3 |
| InChI Key | IUFQMYKCXZPNCD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26O3 |
| Molecular Weight | 290.40 g/mol |
| Exact Mass | 290.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.6697 | 66.97% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4999 | 49.99% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8061 | 80.61% |
| OATP1B3 inhibitior | + | 0.9592 | 95.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6450 | 64.50% |
| P-glycoprotein inhibitior | - | 0.6634 | 66.34% |
| P-glycoprotein substrate | - | 0.8641 | 86.41% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8623 | 86.23% |
| CYP3A4 inhibition | - | 0.9287 | 92.87% |
| CYP2C9 inhibition | - | 0.8751 | 87.51% |
| CYP2C19 inhibition | - | 0.7691 | 76.91% |
| CYP2D6 inhibition | - | 0.9531 | 95.31% |
| CYP1A2 inhibition | - | 0.7238 | 72.38% |
| CYP2C8 inhibition | - | 0.7964 | 79.64% |
| CYP inhibitory promiscuity | - | 0.9036 | 90.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8843 | 88.43% |
| Carcinogenicity (trinary) | Non-required | 0.6307 | 63.07% |
| Eye corrosion | + | 0.4696 | 46.96% |
| Eye irritation | - | 0.6814 | 68.14% |
| Skin irritation | - | 0.6656 | 66.56% |
| Skin corrosion | - | 0.8982 | 89.82% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7073 | 70.73% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.5502 | 55.02% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8731 | 87.31% |
| Acute Oral Toxicity (c) | III | 0.7629 | 76.29% |
| Estrogen receptor binding | - | 0.5610 | 56.10% |
| Androgen receptor binding | - | 0.8615 | 86.15% |
| Thyroid receptor binding | - | 0.5872 | 58.72% |
| Glucocorticoid receptor binding | - | 0.6399 | 63.99% |
| Aromatase binding | - | 0.6149 | 61.49% |
| PPAR gamma | - | 0.5240 | 52.40% |
| Honey bee toxicity | - | 0.9272 | 92.72% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8083 | 80.83% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.09% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.58% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.31% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.35% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.10% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.17% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.27% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.84% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.45% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.08% | 94.73% |
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 | 72766285 |
| LOTUS | LTS0086281 |
| wikiData | Q105120536 |