3,7-Dimethylpentacosane
| Internal ID | 1a0d93c8-3061-406a-ba81-d0feeee7e3b3 |
| Taxonomy | Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes |
| IUPAC Name | 3,7-dimethylpentacosane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H56/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-27(4)25-22-24-26(3)6-2/h26-27H,5-25H2,1-4H3 |
| InChI Key | JNZLCLJYXZZJEX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H56 |
| Molecular Weight | 380.70 g/mol |
| Exact Mass | 380.438201786 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 14.30 |
| Atomic LogP (AlogP) | 10.49 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 22 |
| 3,7-dimethylpentacosane |
| 3,7-dimethyl-pentacosane |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.6156 | 61.56% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5432 | 54.32% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.9476 | 94.76% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5985 | 59.85% |
| P-glycoprotein inhibitior | - | 0.7606 | 76.06% |
| P-glycoprotein substrate | - | 0.8189 | 81.89% |
| CYP3A4 substrate | - | 0.6831 | 68.31% |
| 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 | - | 0.9690 | 96.90% |
| 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 | + | 0.9316 | 93.16% |
| Skin irritation | + | 0.8624 | 86.24% |
| Skin corrosion | - | 0.9704 | 97.04% |
| Ames mutagenesis | - | 0.9600 | 96.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7554 | 75.54% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.7060 | 70.60% |
| skin sensitisation | + | 0.9268 | 92.68% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.9086 | 90.86% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5702 | 57.02% |
| Acute Oral Toxicity (c) | III | 0.5369 | 53.69% |
| Estrogen receptor binding | - | 0.5522 | 55.22% |
| Androgen receptor binding | - | 0.7571 | 75.71% |
| Thyroid receptor binding | + | 0.5291 | 52.91% |
| Glucocorticoid receptor binding | - | 0.6069 | 60.69% |
| Aromatase binding | + | 0.5868 | 58.68% |
| PPAR gamma | - | 0.5127 | 51.27% |
| Honey bee toxicity | - | 0.9877 | 98.77% |
| Biodegradation | - | 0.5750 | 57.50% |
| 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 | 94.15% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.93% | 97.29% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 92.49% | 87.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.37% | 89.63% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.19% | 93.31% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.10% | 85.94% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.35% | 92.08% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 89.27% | 90.24% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.22% | 97.79% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.75% | 91.81% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.35% | 96.09% |
| CHEMBL260 | Q16539 | MAP kinase p38 alpha | 87.88% | 97.78% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.69% | 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 | 82.27% | 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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| There are no matching plants. |
| PubChem | 527076 |
| LOTUS | LTS0024683 |
| wikiData | Q105132192 |