4-Hydroxypentadec-14-en-5,7-diyn-2-one
| Internal ID | 23a32ed3-60d4-42c3-9254-3ae4b57fafed |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 4-hydroxypentadec-14-en-5,7-diyn-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O2/c1-3-4-5-6-7-8-9-10-11-12-15(17)13-14(2)16/h3,15,17H,1,4-8,13H2,2H3 |
| InChI Key | HSZSIOCCFYEOGS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O2 |
| Molecular Weight | 232.32 g/mol |
| Exact Mass | 232.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.47 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| CHEMBL443341 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | - | 0.5859 | 58.59% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Plasma membrane | 0.5435 | 54.35% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.9188 | 91.88% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6250 | 62.50% |
| P-glycoprotein inhibitior | - | 0.9251 | 92.51% |
| P-glycoprotein substrate | - | 0.8314 | 83.14% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7842 | 78.42% |
| CYP3A4 inhibition | - | 0.8155 | 81.55% |
| CYP2C9 inhibition | - | 0.8782 | 87.82% |
| CYP2C19 inhibition | - | 0.8310 | 83.10% |
| CYP2D6 inhibition | - | 0.9472 | 94.72% |
| CYP1A2 inhibition | + | 0.5364 | 53.64% |
| CYP2C8 inhibition | - | 0.8675 | 86.75% |
| CYP inhibitory promiscuity | - | 0.8944 | 89.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Non-required | 0.6794 | 67.94% |
| Eye corrosion | + | 0.8388 | 83.88% |
| Eye irritation | - | 0.5864 | 58.64% |
| Skin irritation | + | 0.7189 | 71.89% |
| Skin corrosion | - | 0.6257 | 62.57% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7174 | 71.74% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5091 | 50.91% |
| skin sensitisation | + | 0.6830 | 68.30% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.8763 | 87.63% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5596 | 55.96% |
| Acute Oral Toxicity (c) | II | 0.4490 | 44.90% |
| Estrogen receptor binding | + | 0.5387 | 53.87% |
| Androgen receptor binding | - | 0.5660 | 56.60% |
| Thyroid receptor binding | + | 0.5515 | 55.15% |
| Glucocorticoid receptor binding | + | 0.6117 | 61.17% |
| Aromatase binding | - | 0.5477 | 54.77% |
| PPAR gamma | + | 0.5854 | 58.54% |
| Honey bee toxicity | - | 0.8033 | 80.33% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5938 | 59.38% |
| Fish aquatic toxicity | + | 0.7649 | 76.49% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.92% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.10% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.03% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.34% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.96% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.90% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.40% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.39% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.99% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.96% | 94.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.71% | 97.29% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.37% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.33% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9991550 |
| LOTUS | LTS0275386 |
| wikiData | Q105033338 |