1-Pentadecyne
| Internal ID | b28f20d0-6ce1-42d5-808c-0bdd973ac65e |
| Taxonomy | Acetylides |
| IUPAC Name | pentadec-1-yne |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H28/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h1H,4-15H2,2H3 |
| InChI Key | DONJGKADZJEXRJ-UHFFFAOYSA-N |
| Popularity | 27 references in papers |
| Molecular Formula | C15H28 |
| Molecular Weight | 208.38 g/mol |
| Exact Mass | 208.219100893 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 5.32 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| 765-13-9 |
| 1-Penatdecyne |
| EINECS 212-140-1 |
| DTXSID9061097 |
| RefChem:76873 |
| DTXCID4047888 |
| DONJGKADZJEXRJ-UHFFFAOYSA-N |
| pentadec-1-yne |
| MFCD00015081 |
| 1-Pentadecyne, 98% |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | + | 0.9513 | 95.13% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5628 | 56.28% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.9285 | 92.85% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6666 | 66.66% |
| P-glycoprotein inhibitior | - | 0.9500 | 95.00% |
| P-glycoprotein substrate | - | 0.9383 | 93.83% |
| CYP3A4 substrate | - | 0.6852 | 68.52% |
| CYP2C9 substrate | - | 0.8281 | 82.81% |
| CYP2D6 substrate | - | 0.7406 | 74.06% |
| CYP3A4 inhibition | - | 0.9792 | 97.92% |
| CYP2C9 inhibition | - | 0.8820 | 88.20% |
| CYP2C19 inhibition | - | 0.9267 | 92.67% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | + | 0.5366 | 53.66% |
| CYP2C8 inhibition | - | 0.9056 | 90.56% |
| CYP inhibitory promiscuity | - | 0.6957 | 69.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.5578 | 55.78% |
| Eye corrosion | + | 0.9862 | 98.62% |
| Eye irritation | + | 0.9374 | 93.74% |
| Skin irritation | + | 0.8784 | 87.84% |
| Skin corrosion | - | 0.9511 | 95.11% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5491 | 54.91% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6512 | 65.12% |
| skin sensitisation | + | 0.9313 | 93.13% |
| Respiratory toxicity | - | 0.9778 | 97.78% |
| Reproductive toxicity | - | 0.8583 | 85.83% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.6771 | 67.71% |
| Acute Oral Toxicity (c) | III | 0.7539 | 75.39% |
| Estrogen receptor binding | - | 0.7647 | 76.47% |
| Androgen receptor binding | - | 0.8632 | 86.32% |
| Thyroid receptor binding | - | 0.5606 | 56.06% |
| Glucocorticoid receptor binding | - | 0.8069 | 80.69% |
| Aromatase binding | - | 0.8556 | 85.56% |
| PPAR gamma | - | 0.7184 | 71.84% |
| Honey bee toxicity | - | 0.9839 | 98.39% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7390 | 73.90% |
| Fish aquatic toxicity | + | 0.9822 | 98.22% |
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 | 98.76% | 89.63% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.43% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.83% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.71% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.12% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.38% | 85.94% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 90.37% | 91.81% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.03% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.33% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.67% | 87.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.04% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.23% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.30% | 93.31% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 81.56% | 92.51% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 80.12% | 96.42% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.05% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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