psiAalpha
| Internal ID | fc5b3e0f-0843-4711-acf0-bc65d7b986c4 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (6S)-6-[(3R,4Z,7Z)-3-hydroxytrideca-4,7-dienyl]oxan-2-one |
| SMILES (Canonical) | CCCCCC=CCC=CC(CCC1CCCC(=O)O1)O |
| SMILES (Isomeric) | CCCCC/C=C\C/C=C\[C@@H](CC[C@@H]1CCCC(=O)O1)O |
| InChI | InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17-12-10-13-18(20)21-17/h6-7,9,11,16-17,19H,2-5,8,10,12-15H2,1H3/b7-6-,11-9-/t16-,17-/m0/s1 |
| InChI Key | VLPHJTSSBQZBFD-JFKQHRMJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H30O3 |
| Molecular Weight | 294.40 g/mol |
| Exact Mass | 294.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | + | 0.5804 | 58.04% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5596 | 55.96% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | - | 0.3343 | 33.43% |
| OATP1B3 inhibitior | + | 0.9054 | 90.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4758 | 47.58% |
| P-glycoprotein inhibitior | - | 0.6956 | 69.56% |
| P-glycoprotein substrate | - | 0.7912 | 79.12% |
| CYP3A4 substrate | + | 0.5528 | 55.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8541 | 85.41% |
| CYP3A4 inhibition | - | 0.7893 | 78.93% |
| CYP2C9 inhibition | - | 0.9231 | 92.31% |
| CYP2C19 inhibition | - | 0.7360 | 73.60% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.8249 | 82.49% |
| CYP2C8 inhibition | - | 0.7853 | 78.53% |
| CYP inhibitory promiscuity | - | 0.9438 | 94.38% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9315 | 93.15% |
| Carcinogenicity (trinary) | Non-required | 0.7004 | 70.04% |
| Eye corrosion | - | 0.9141 | 91.41% |
| Eye irritation | - | 0.6080 | 60.80% |
| Skin irritation | + | 0.6141 | 61.41% |
| Skin corrosion | - | 0.7956 | 79.56% |
| Ames mutagenesis | - | 0.6715 | 67.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5934 | 59.34% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5769 | 57.69% |
| skin sensitisation | - | 0.5896 | 58.96% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5695 | 56.95% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8759 | 87.59% |
| Acute Oral Toxicity (c) | III | 0.5797 | 57.97% |
| Estrogen receptor binding | + | 0.6486 | 64.86% |
| Androgen receptor binding | - | 0.8775 | 87.75% |
| Thyroid receptor binding | + | 0.5759 | 57.59% |
| Glucocorticoid receptor binding | - | 0.4703 | 47.03% |
| Aromatase binding | - | 0.7383 | 73.83% |
| PPAR gamma | + | 0.7177 | 71.77% |
| Honey bee toxicity | - | 0.9679 | 96.79% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.5153 | 51.53% |
| Fish aquatic toxicity | + | 0.9030 | 90.30% |
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 | 98.93% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.53% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.64% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.30% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.20% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.84% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.27% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.04% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.08% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.74% | 96.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.32% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.32% | 91.81% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.76% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.74% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.25% | 99.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.51% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.97% | 94.73% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.83% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.37% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.36% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14754245 |
| LOTUS | LTS0110342 |
| wikiData | Q77491665 |