(10Z,12E,14S)-14-pentyl-1-oxacyclotetradeca-10,12-dien-2-one
| Internal ID | f2e4d94a-b884-40b4-b3bd-e64b7b17159d |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (10Z,12E,14S)-14-pentyl-1-oxacyclotetradeca-10,12-dien-2-one |
| SMILES (Canonical) | CCCCCC1C=CC=CCCCCCCCC(=O)O1 |
| SMILES (Isomeric) | CCCCC[C@H]1/C=C/C=C\CCCCCCCC(=O)O1 |
| InChI | InChI=1S/C18H30O2/c1-2-3-11-14-17-15-12-9-7-5-4-6-8-10-13-16-18(19)20-17/h7,9,12,15,17H,2-6,8,10-11,13-14,16H2,1H3/b9-7-,15-12+/t17-/m0/s1 |
| InChI Key | HTERFNUMHPQMKV-IRQZEAMPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H30O2 |
| Molecular Weight | 278.40 g/mol |
| Exact Mass | 278.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.34 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8073 | 80.73% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Plasma membrane | 0.8057 | 80.57% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.8356 | 83.56% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6415 | 64.15% |
| P-glycoprotein inhibitior | - | 0.8650 | 86.50% |
| P-glycoprotein substrate | - | 0.8222 | 82.22% |
| CYP3A4 substrate | - | 0.5080 | 50.80% |
| CYP2C9 substrate | - | 0.8287 | 82.87% |
| CYP2D6 substrate | - | 0.8735 | 87.35% |
| CYP3A4 inhibition | - | 0.8530 | 85.30% |
| CYP2C9 inhibition | - | 0.9069 | 90.69% |
| CYP2C19 inhibition | - | 0.6500 | 65.00% |
| CYP2D6 inhibition | - | 0.9516 | 95.16% |
| CYP1A2 inhibition | + | 0.6211 | 62.11% |
| CYP2C8 inhibition | - | 0.7890 | 78.90% |
| CYP inhibitory promiscuity | - | 0.8601 | 86.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6172 | 61.72% |
| Eye corrosion | + | 0.6185 | 61.85% |
| Eye irritation | + | 0.5753 | 57.53% |
| Skin irritation | + | 0.6634 | 66.34% |
| Skin corrosion | - | 0.9277 | 92.77% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6660 | 66.60% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5106 | 51.06% |
| skin sensitisation | + | 0.7766 | 77.66% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7176 | 71.76% |
| Acute Oral Toxicity (c) | III | 0.6539 | 65.39% |
| Estrogen receptor binding | - | 0.8013 | 80.13% |
| Androgen receptor binding | - | 0.6433 | 64.33% |
| Thyroid receptor binding | - | 0.5352 | 53.52% |
| Glucocorticoid receptor binding | - | 0.6765 | 67.65% |
| Aromatase binding | - | 0.8415 | 84.15% |
| PPAR gamma | + | 0.5653 | 56.53% |
| Honey bee toxicity | - | 0.9267 | 92.67% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7034 | 70.34% |
| Fish aquatic toxicity | + | 0.9245 | 92.45% |
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 | 98.14% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.99% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.88% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.95% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.21% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.98% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.35% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.19% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.18% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.29% | 90.08% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.92% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.16% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.08% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15073825 |
| LOTUS | LTS0143692 |
| wikiData | Q105033399 |