(111C)pentadecane
| Internal ID | 4447eca6-b184-4253-a892-97b3cfd2294e |
| Taxonomy | Hydrocarbons > Saturated hydrocarbons > Alkanes |
| IUPAC Name | (111C)pentadecane |
| SMILES (Canonical) | CCCCCCCCCCCCCCC |
| SMILES (Isomeric) | CCCCCCCCCCCCCC[11CH3] |
| InChI | InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3/i1-1 |
| InChI Key | YCOZIPAWZNQLMR-BJUDXGSMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H32 |
| Molecular Weight | 211.42 g/mol |
| Exact Mass | 211.2618336 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 6.10 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.9659 | 96.59% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5981 | 59.81% |
| OATP2B1 inhibitior | - | 0.8488 | 84.88% |
| OATP1B1 inhibitior | + | 0.9552 | 95.52% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7124 | 71.24% |
| P-glycoprotein inhibitior | - | 0.9438 | 94.38% |
| P-glycoprotein substrate | - | 0.9516 | 95.16% |
| CYP3A4 substrate | - | 0.7947 | 79.47% |
| CYP2C9 substrate | - | 0.8415 | 84.15% |
| CYP2D6 substrate | - | 0.7215 | 72.15% |
| CYP3A4 inhibition | - | 0.9877 | 98.77% |
| CYP2C9 inhibition | - | 0.9349 | 93.49% |
| CYP2C19 inhibition | - | 0.9540 | 95.40% |
| CYP2D6 inhibition | - | 0.9373 | 93.73% |
| CYP1A2 inhibition | - | 0.6175 | 61.75% |
| CYP2C8 inhibition | - | 0.9765 | 97.65% |
| CYP inhibitory promiscuity | - | 0.8149 | 81.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.6328 | 63.28% |
| Eye corrosion | + | 0.9946 | 99.46% |
| Eye irritation | + | 0.9951 | 99.51% |
| Skin irritation | + | 0.8623 | 86.23% |
| Skin corrosion | - | 0.9874 | 98.74% |
| Ames mutagenesis | - | 1.0000 | 100.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5719 | 57.19% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.8836 | 88.36% |
| skin sensitisation | + | 0.9563 | 95.63% |
| Respiratory toxicity | - | 1.0000 | 100.00% |
| Reproductive toxicity | - | 0.6948 | 69.48% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.6552 | 65.52% |
| Acute Oral Toxicity (c) | III | 0.6143 | 61.43% |
| Estrogen receptor binding | - | 0.8126 | 81.26% |
| Androgen receptor binding | - | 0.8473 | 84.73% |
| Thyroid receptor binding | - | 0.6898 | 68.98% |
| Glucocorticoid receptor binding | - | 0.8915 | 89.15% |
| Aromatase binding | - | 0.8708 | 87.08% |
| PPAR gamma | - | 0.6934 | 69.34% |
| Honey bee toxicity | - | 0.9939 | 99.39% |
| Biodegradation | + | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.8690 | 86.90% |
| Fish aquatic toxicity | + | 0.9770 | 97.70% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.23% | 92.08% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.92% | 92.86% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.78% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.44% | 98.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.64% | 91.81% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.59% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.93% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.52% | 87.45% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.15% | 85.94% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 83.58% | 90.24% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.44% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.77% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.78% | 93.31% |
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compound!
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