2-(3,7,12,16,20,24-Hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-1,3,4-trimethylbenzene
| Internal ID | 78a52511-2418-469e-8018-3773364deb31 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-1,3,4-trimethylbenzene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H52/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-19,21-30H,13,20H2,1-10H3 |
| InChI Key | VJASLAGEYVTOGS-UHFFFAOYSA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C40H52 |
| Molecular Weight | 532.80 g/mol |
| Exact Mass | 532.406901659 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 14.80 |
| Atomic LogP (AlogP) | 12.33 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | - | 0.6569 | 65.69% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.4125 | 41.25% |
| OATP2B1 inhibitior | - | 0.7146 | 71.46% |
| OATP1B1 inhibitior | + | 0.8351 | 83.51% |
| OATP1B3 inhibitior | + | 0.8517 | 85.17% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9910 | 99.10% |
| P-glycoprotein inhibitior | + | 0.8651 | 86.51% |
| P-glycoprotein substrate | - | 0.7668 | 76.68% |
| CYP3A4 substrate | + | 0.5142 | 51.42% |
| CYP2C9 substrate | - | 0.8197 | 81.97% |
| CYP2D6 substrate | - | 0.7042 | 70.42% |
| CYP3A4 inhibition | - | 0.9443 | 94.43% |
| CYP2C9 inhibition | - | 0.8521 | 85.21% |
| CYP2C19 inhibition | - | 0.7273 | 72.73% |
| CYP2D6 inhibition | - | 0.8612 | 86.12% |
| CYP1A2 inhibition | - | 0.5117 | 51.17% |
| CYP2C8 inhibition | - | 0.7454 | 74.54% |
| CYP inhibitory promiscuity | + | 0.6920 | 69.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.4529 | 45.29% |
| Eye corrosion | - | 0.8501 | 85.01% |
| Eye irritation | - | 0.9097 | 90.97% |
| Skin irritation | + | 0.7498 | 74.98% |
| Skin corrosion | - | 0.8930 | 89.30% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9477 | 94.77% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5926 | 59.26% |
| skin sensitisation | + | 0.9475 | 94.75% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6530 | 65.30% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6087 | 60.87% |
| Acute Oral Toxicity (c) | III | 0.8858 | 88.58% |
| Estrogen receptor binding | + | 0.8472 | 84.72% |
| Androgen receptor binding | + | 0.7585 | 75.85% |
| Thyroid receptor binding | + | 0.7402 | 74.02% |
| Glucocorticoid receptor binding | + | 0.6453 | 64.53% |
| Aromatase binding | - | 0.6618 | 66.18% |
| PPAR gamma | + | 0.7696 | 76.96% |
| Honey bee toxicity | - | 0.9208 | 92.08% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 | 92.84% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.13% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.63% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.24% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.67% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.96% | 86.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.21% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.43% | 95.56% |
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 | 90743719 |
| LOTUS | LTS0249957 |
| wikiData | Q105287130 |