4,6,8,10,16,18-Hexamethyldocosane
| Internal ID | 89db00d2-9c2c-4de0-b920-4f30ff1e7b61 |
| Taxonomy | Hydrocarbons > Saturated hydrocarbons |
| IUPAC Name | 4,6,8,10,16,18-hexamethyldocosane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H58/c1-9-11-16-24(4)19-25(5)17-13-12-14-18-26(6)21-28(8)22-27(7)20-23(3)15-10-2/h23-28H,9-22H2,1-8H3 |
| InChI Key | STQCZSKIOVDDDU-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H58 |
| Molecular Weight | 394.80 g/mol |
| Exact Mass | 394.453851850 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 13.60 |
| Atomic LogP (AlogP) | 10.30 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 19 |
| LMFA11000416 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.6010 | 60.10% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.5432 | 54.32% |
| OATP2B1 inhibitior | - | 0.8516 | 85.16% |
| OATP1B1 inhibitior | + | 0.9393 | 93.93% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5550 | 55.50% |
| P-glycoprotein inhibitior | - | 0.6227 | 62.27% |
| P-glycoprotein substrate | - | 0.7699 | 76.99% |
| CYP3A4 substrate | - | 0.6447 | 64.47% |
| 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 | - | 0.9564 | 95.64% |
| 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 | + | 0.6607 | 66.07% |
| Skin irritation | + | 0.8624 | 86.24% |
| Skin corrosion | - | 0.9704 | 97.04% |
| Ames mutagenesis | - | 0.9800 | 98.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6316 | 63.16% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.7283 | 72.83% |
| 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 | + | 0.7086 | 70.86% |
| Acute Oral Toxicity (c) | III | 0.5369 | 53.69% |
| Estrogen receptor binding | - | 0.5435 | 54.35% |
| Androgen receptor binding | - | 0.7159 | 71.59% |
| Thyroid receptor binding | + | 0.5225 | 52.25% |
| Glucocorticoid receptor binding | - | 0.5647 | 56.47% |
| Aromatase binding | + | 0.5754 | 57.54% |
| PPAR gamma | - | 0.5937 | 59.37% |
| Honey bee toxicity | - | 0.9813 | 98.13% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.17% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 94.82% | 93.31% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 93.57% | 98.35% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.83% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.34% | 97.29% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.09% | 91.81% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.46% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.64% | 93.56% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.74% | 87.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.63% | 90.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.65% | 98.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.51% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.21% | 89.63% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 84.57% | 95.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.95% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.78% | 92.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.51% | 90.71% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 81.35% | 85.40% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.13% | 97.23% |
| CHEMBL268 | P43235 | Cathepsin K | 80.62% | 96.85% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 56936177 |
| LOTUS | LTS0088968 |
| wikiData | Q105260496 |