10-Ethyl-2,6,10,13,17,21-hexamethyl-docosane
| Internal ID | 14744db6-bea3-4c45-b11a-b9a79e12f481 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 10-ethyl-2,6,10,13,17,21-hexamethyldocosane |
| SMILES (Canonical) | CCC(C)(CCCC(C)CCCC(C)C)CCC(C)CCCC(C)CCCC(C)C |
| SMILES (Isomeric) | CCC(C)(CCCC(C)CCCC(C)C)CCC(C)CCCC(C)CCCC(C)C |
| InChI | InChI=1S/C30H62/c1-10-30(9,23-14-21-28(7)18-12-16-26(4)5)24-22-29(8)20-13-19-27(6)17-11-15-25(2)3/h25-29H,10-24H2,1-9H3 |
| InChI Key | BMQOPLQIXUYINH-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H62 |
| Molecular Weight | 422.80 g/mol |
| Exact Mass | 422.485151978 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 14.60 |
| Atomic LogP (AlogP) | 11.08 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 20 |
| 10-ethyl-2,6,10,13,17,21-hexamethyl-docosane |
| 100664-65-1 |
| 10-ethyl-2,6,10,13,17,21-hexamethyldocosane |
| LMPR0106030001 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.5369 | 53.69% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.5678 | 56.78% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.9444 | 94.44% |
| OATP1B3 inhibitior | + | 0.9508 | 95.08% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5588 | 55.88% |
| P-glycoprotein inhibitior | - | 0.6443 | 64.43% |
| P-glycoprotein substrate | - | 0.7583 | 75.83% |
| CYP3A4 substrate | - | 0.6329 | 63.29% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.7490 | 74.90% |
| CYP3A4 inhibition | - | 0.9682 | 96.82% |
| CYP2C9 inhibition | - | 0.9046 | 90.46% |
| CYP2C19 inhibition | - | 0.9441 | 94.41% |
| CYP2D6 inhibition | - | 0.9407 | 94.07% |
| CYP1A2 inhibition | - | 0.7620 | 76.20% |
| CYP2C8 inhibition | - | 0.9610 | 96.10% |
| CYP inhibitory promiscuity | - | 0.8359 | 83.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.6078 | 60.78% |
| Eye corrosion | + | 0.9741 | 97.41% |
| Eye irritation | + | 0.5587 | 55.87% |
| Skin irritation | + | 0.7207 | 72.07% |
| Skin corrosion | - | 0.9906 | 99.06% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4277 | 42.77% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | + | 0.9320 | 93.20% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.9188 | 91.88% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6895 | 68.95% |
| Acute Oral Toxicity (c) | IV | 0.7268 | 72.68% |
| Estrogen receptor binding | + | 0.7045 | 70.45% |
| Androgen receptor binding | - | 0.7761 | 77.61% |
| Thyroid receptor binding | + | 0.5881 | 58.81% |
| Glucocorticoid receptor binding | - | 0.4637 | 46.37% |
| Aromatase binding | + | 0.5890 | 58.90% |
| PPAR gamma | - | 0.5157 | 51.57% |
| Honey bee toxicity | - | 0.9728 | 97.28% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9805 | 98.05% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.12% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.09% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.45% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.31% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.76% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.37% | 93.31% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.03% | 87.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.78% | 94.73% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.60% | 97.79% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.47% | 100.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.24% | 97.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.22% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14432021 |
| LOTUS | LTS0141625 |
| wikiData | Q104253696 |