2,6,10,14,19,23-Hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-ol
| Internal ID | 6cd9671c-974b-4d62-a80e-646ace06b12f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H54O/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-30-40(9,10)41)17-11-12-18-32(2)20-15-24-35(5)26-29-39-37(7)28-27-36(6)38(39)8/h11-15,17-24,26-29,41H,16,25,30H2,1-10H3 |
| InChI Key | RIDGLTKNIODKLC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H54O |
| Molecular Weight | 550.90 g/mol |
| Exact Mass | 550.417466342 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 13.50 |
| Atomic LogP (AlogP) | 11.52 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | - | 0.7529 | 75.29% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5007 | 50.07% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8079 | 80.79% |
| OATP1B3 inhibitior | + | 0.9269 | 92.69% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9970 | 99.70% |
| P-glycoprotein inhibitior | + | 0.8340 | 83.40% |
| P-glycoprotein substrate | - | 0.6107 | 61.07% |
| CYP3A4 substrate | + | 0.5471 | 54.71% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.7198 | 71.98% |
| CYP3A4 inhibition | - | 0.7202 | 72.02% |
| CYP2C9 inhibition | - | 0.7089 | 70.89% |
| CYP2C19 inhibition | - | 0.5879 | 58.79% |
| CYP2D6 inhibition | - | 0.8503 | 85.03% |
| CYP1A2 inhibition | - | 0.6212 | 62.12% |
| CYP2C8 inhibition | - | 0.6140 | 61.40% |
| CYP inhibitory promiscuity | + | 0.6246 | 62.46% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6839 | 68.39% |
| Carcinogenicity (trinary) | Non-required | 0.6315 | 63.15% |
| Eye corrosion | - | 0.9697 | 96.97% |
| Eye irritation | - | 0.9176 | 91.76% |
| Skin irritation | + | 0.6456 | 64.56% |
| Skin corrosion | - | 0.8905 | 89.05% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9671 | 96.71% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6353 | 63.53% |
| skin sensitisation | + | 0.8589 | 85.89% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7688 | 76.88% |
| Acute Oral Toxicity (c) | III | 0.7899 | 78.99% |
| Estrogen receptor binding | + | 0.7925 | 79.25% |
| Androgen receptor binding | + | 0.7608 | 76.08% |
| Thyroid receptor binding | + | 0.7428 | 74.28% |
| Glucocorticoid receptor binding | + | 0.7282 | 72.82% |
| Aromatase binding | - | 0.6013 | 60.13% |
| PPAR gamma | + | 0.7716 | 77.16% |
| Honey bee toxicity | - | 0.9346 | 93.46% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9661 | 96.61% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.23% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.74% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.20% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.76% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.12% | 86.33% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 86.51% | 92.51% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 86.00% | 99.43% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.48% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.20% | 95.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.68% | 92.97% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.49% | 93.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.39% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163014925 |
| LOTUS | LTS0135428 |
| wikiData | Q105236766 |