(10Z,14S)-14-pentyl-1-oxacyclotetradec-10-en-2-one
| Internal ID | b752c03e-2455-41e3-bcbb-6d7110f4e12a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (10Z,14S)-14-pentyl-1-oxacyclotetradec-10-en-2-one |
| SMILES (Canonical) | CCCCCC1CCC=CCCCCCCCC(=O)O1 |
| SMILES (Isomeric) | CCCCC[C@H]1CC/C=C\CCCCCCCC(=O)O1 |
| InChI | InChI=1S/C18H32O2/c1-2-3-11-14-17-15-12-9-7-5-4-6-8-10-13-16-18(19)20-17/h7,9,17H,2-6,8,10-16H2,1H3/b9-7-/t17-/m0/s1 |
| InChI Key | OUSMULGWGKEVHU-KMDWOBIYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H32O2 |
| Molecular Weight | 280.40 g/mol |
| Exact Mass | 280.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.56 |
| 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 | + | 0.8166 | 81.66% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.8057 | 80.57% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.8727 | 87.27% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6293 | 62.93% |
| P-glycoprotein inhibitior | - | 0.8552 | 85.52% |
| P-glycoprotein substrate | - | 0.8379 | 83.79% |
| CYP3A4 substrate | - | 0.5331 | 53.31% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8641 | 86.41% |
| 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 | - | 0.8092 | 80.92% |
| 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 | + | 0.8131 | 81.31% |
| Skin irritation | + | 0.6634 | 66.34% |
| Skin corrosion | - | 0.9277 | 92.77% |
| Ames mutagenesis | - | 0.8337 | 83.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4124 | 41.24% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5197 | 51.97% |
| skin sensitisation | + | 0.7766 | 77.66% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7094 | 70.94% |
| Acute Oral Toxicity (c) | III | 0.6539 | 65.39% |
| Estrogen receptor binding | - | 0.8240 | 82.40% |
| Androgen receptor binding | - | 0.8141 | 81.41% |
| Thyroid receptor binding | - | 0.5487 | 54.87% |
| Glucocorticoid receptor binding | - | 0.7829 | 78.29% |
| Aromatase binding | - | 0.8970 | 89.70% |
| PPAR gamma | + | 0.6029 | 60.29% |
| Honey bee toxicity | - | 0.9735 | 97.35% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6134 | 61.34% |
| 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 | 98.05% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.28% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.25% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.55% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.64% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.43% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.60% | 91.11% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.23% | 92.88% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.91% | 97.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.27% | 92.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.22% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.73% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.66% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.33% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.98% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.27% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.04% | 93.56% |
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 | 23655273 |
| LOTUS | LTS0240576 |
| wikiData | Q105200401 |