2-Pentadecyn-1-ol
| Internal ID | e5ec9f06-730c-49e9-ad69-437899b1094c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | pentadec-2-yn-1-ol |
| SMILES (Canonical) | CCCCCCCCCCCCC#CCO |
| SMILES (Isomeric) | CCCCCCCCCCCCC#CCO |
| InChI | InChI=1S/C15H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-12,15H2,1H3 |
| InChI Key | PFHRFJSUAGQBFE-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C15H28O |
| Molecular Weight | 224.38 g/mol |
| Exact Mass | 224.214015512 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| pentadec-2-yn-1-ol |
| 2834-00-6 |
| DTXSID30274156 |
| RefChem:88962 |
| DTXCID00196558 |
| PFHRFJSUAGQBFE-UHFFFAOYSA-N |
| 2- pentadecyn-1-ol |
| 2-pentadecynyl alcohol |
| SCHEMBL1537343 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | + | 0.8572 | 85.72% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.6803 | 68.03% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.9078 | 90.78% |
| OATP1B3 inhibitior | + | 0.9235 | 92.35% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7464 | 74.64% |
| P-glycoprotein inhibitior | - | 0.9517 | 95.17% |
| P-glycoprotein substrate | - | 0.9241 | 92.41% |
| CYP3A4 substrate | - | 0.6688 | 66.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7491 | 74.91% |
| CYP3A4 inhibition | - | 0.9014 | 90.14% |
| CYP2C9 inhibition | - | 0.8183 | 81.83% |
| CYP2C19 inhibition | - | 0.8758 | 87.58% |
| CYP2D6 inhibition | - | 0.9171 | 91.71% |
| CYP1A2 inhibition | - | 0.5607 | 56.07% |
| CYP2C8 inhibition | - | 0.8896 | 88.96% |
| CYP inhibitory promiscuity | - | 0.7439 | 74.39% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.6242 | 62.42% |
| Eye corrosion | + | 0.9064 | 90.64% |
| Eye irritation | + | 0.9505 | 95.05% |
| Skin irritation | + | 0.5798 | 57.98% |
| Skin corrosion | - | 0.9410 | 94.10% |
| Ames mutagenesis | - | 0.9900 | 99.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5352 | 53.52% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5217 | 52.17% |
| skin sensitisation | + | 0.9078 | 90.78% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | - | 0.9444 | 94.44% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.6668 | 66.68% |
| Acute Oral Toxicity (c) | III | 0.7285 | 72.85% |
| Estrogen receptor binding | - | 0.6687 | 66.87% |
| Androgen receptor binding | - | 0.7505 | 75.05% |
| Thyroid receptor binding | - | 0.5531 | 55.31% |
| Glucocorticoid receptor binding | - | 0.7199 | 71.99% |
| Aromatase binding | - | 0.8173 | 81.73% |
| PPAR gamma | - | 0.7543 | 75.43% |
| Honey bee toxicity | - | 0.9889 | 98.89% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6437 | 64.37% |
| Fish aquatic toxicity | + | 0.9004 | 90.04% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.87% | 89.63% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.18% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.61% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.98% | 92.08% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 91.30% | 87.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.07% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.70% | 97.79% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.98% | 91.81% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.04% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.88% | 85.94% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 83.46% | 85.40% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.66% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.99% | 98.03% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.76% | 99.43% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.69% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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