(R)-3-Methylpentacosane
| Internal ID | 9c6488fc-329d-4db6-a410-bcf87450cc71 |
| Taxonomy | Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes |
| IUPAC Name | (3R)-3-methylpentacosane |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCCCCCCC(C)CC |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCCCCCC[C@H](C)CC |
| InChI | InChI=1S/C26H54/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(3)5-2/h26H,4-25H2,1-3H3/t26-/m1/s1 |
| InChI Key | VNSJCJLDAGMPAO-AREMUKBSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H54 |
| Molecular Weight | 366.70 g/mol |
| Exact Mass | 366.422551722 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 14.00 |
| Atomic LogP (AlogP) | 10.24 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.6322 | 63.22% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5432 | 54.32% |
| OATP2B1 inhibitior | - | 0.8504 | 85.04% |
| OATP1B1 inhibitior | + | 0.9467 | 94.67% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5485 | 54.85% |
| P-glycoprotein inhibitior | - | 0.8239 | 82.39% |
| P-glycoprotein substrate | - | 0.8559 | 85.59% |
| CYP3A4 substrate | - | 0.7008 | 70.08% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.7243 | 72.43% |
| CYP3A4 inhibition | - | 0.9842 | 98.42% |
| CYP2C9 inhibition | - | 0.9267 | 92.67% |
| CYP2C19 inhibition | - | 0.9483 | 94.83% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.6549 | 65.49% |
| CYP2C8 inhibition | - | 0.9752 | 97.52% |
| CYP inhibitory promiscuity | - | 0.7959 | 79.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.6062 | 60.62% |
| Eye corrosion | + | 0.9906 | 99.06% |
| Eye irritation | + | 0.9629 | 96.29% |
| Skin irritation | + | 0.8624 | 86.24% |
| Skin corrosion | - | 0.9704 | 97.04% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7480 | 74.80% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.7810 | 78.10% |
| skin sensitisation | + | 0.9268 | 92.68% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.9086 | 90.86% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.6034 | 60.34% |
| Acute Oral Toxicity (c) | III | 0.5369 | 53.69% |
| Estrogen receptor binding | - | 0.6675 | 66.75% |
| Androgen receptor binding | - | 0.7622 | 76.22% |
| Thyroid receptor binding | + | 0.5681 | 56.81% |
| Glucocorticoid receptor binding | - | 0.7405 | 74.05% |
| Aromatase binding | - | 0.5434 | 54.34% |
| PPAR gamma | - | 0.6163 | 61.63% |
| Honey bee toxicity | - | 0.9895 | 98.95% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7234 | 72.34% |
| Fish aquatic toxicity | + | 0.9752 | 97.52% |
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 |
|---|---|---|---|---|
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.94% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.44% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.93% | 97.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.61% | 89.63% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 92.49% | 87.45% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.10% | 85.94% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.58% | 93.31% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.35% | 92.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.68% | 97.79% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 89.27% | 90.24% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.75% | 91.81% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.16% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.04% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.52% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.17% | 99.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.88% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.21% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 12052908 |
| NPASS | NPC285049 |
| LOTUS | LTS0011873 |
| wikiData | Q105289897 |