Pentadecynol
| Internal ID | 72968443-ecc6-43d5-bed8-fa705b720fc8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ynols |
| IUPAC Name | pentadec-1-yn-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-13H2,1H3 |
| InChI Key | ZSWRLLPAADKVCY-UHFFFAOYSA-N |
| Popularity | 1 reference 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 | 7.30 |
| Atomic LogP (AlogP) | 5.02 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| SCHEMBL170229 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.8449 | 84.49% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4569 | 45.69% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.9017 | 90.17% |
| OATP1B3 inhibitior | + | 0.8934 | 89.34% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7324 | 73.24% |
| P-glycoprotein inhibitior | - | 0.9503 | 95.03% |
| P-glycoprotein substrate | - | 0.9323 | 93.23% |
| CYP3A4 substrate | - | 0.6664 | 66.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7143 | 71.43% |
| CYP3A4 inhibition | - | 0.9399 | 93.99% |
| CYP2C9 inhibition | - | 0.7916 | 79.16% |
| CYP2C19 inhibition | - | 0.9004 | 90.04% |
| CYP2D6 inhibition | - | 0.9332 | 93.32% |
| CYP1A2 inhibition | + | 0.6465 | 64.65% |
| CYP2C8 inhibition | - | 0.8849 | 88.49% |
| CYP inhibitory promiscuity | - | 0.7618 | 76.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.5706 | 57.06% |
| Eye corrosion | + | 0.9595 | 95.95% |
| Eye irritation | + | 0.9659 | 96.59% |
| Skin irritation | + | 0.5290 | 52.90% |
| Skin corrosion | - | 0.7798 | 77.98% |
| Ames mutagenesis | - | 0.9800 | 98.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5518 | 55.18% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.7130 | 71.30% |
| skin sensitisation | + | 0.9620 | 96.20% |
| Respiratory toxicity | - | 0.9222 | 92.22% |
| Reproductive toxicity | - | 0.7254 | 72.54% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5781 | 57.81% |
| Acute Oral Toxicity (c) | III | 0.6893 | 68.93% |
| Estrogen receptor binding | - | 0.6153 | 61.53% |
| Androgen receptor binding | - | 0.7153 | 71.53% |
| Thyroid receptor binding | + | 0.5401 | 54.01% |
| Glucocorticoid receptor binding | - | 0.7337 | 73.37% |
| Aromatase binding | - | 0.8521 | 85.21% |
| PPAR gamma | - | 0.7714 | 77.14% |
| Honey bee toxicity | - | 0.9859 | 98.59% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.8025 | 80.25% |
| Fish aquatic toxicity | + | 0.9662 | 96.62% |
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 | 96.61% | 89.63% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.75% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.83% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.74% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.15% | 90.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.74% | 87.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.23% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.11% | 98.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.21% | 91.81% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.85% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.70% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.01% | 85.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23002296 |
| LOTUS | LTS0165494 |
| wikiData | Q105382768 |