Tetramethylsqualene
| Internal ID | 3dc6f61f-bb14-404e-82e8-c98d1dee03a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (6E,10E,14E,18E)-23-ethyl-2,6,10,15,19,24,24-heptamethylpentacosa-2,6,10,14,18,22-hexaene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H58/c1-11-33(34(8,9)10)27-17-26-32(7)25-16-23-30(5)20-13-12-19-29(4)22-15-24-31(6)21-14-18-28(2)3/h18-20,24-25,27H,11-17,21-23,26H2,1-10H3/b29-19+,30-20+,31-24+,32-25+,33-27? |
| InChI Key | SVPZNRBEBJSOLS-OVOWOLFJSA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C34H58 |
| Molecular Weight | 466.80 g/mol |
| Exact Mass | 466.453851850 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 13.30 |
| Atomic LogP (AlogP) | 12.02 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.5704 | 57.04% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Nucleus | 0.4215 | 42.15% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9228 | 92.28% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9913 | 99.13% |
| P-glycoprotein inhibitior | + | 0.7765 | 77.65% |
| P-glycoprotein substrate | - | 0.9054 | 90.54% |
| CYP3A4 substrate | - | 0.5689 | 56.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7625 | 76.25% |
| CYP3A4 inhibition | - | 0.9324 | 93.24% |
| CYP2C9 inhibition | - | 0.8666 | 86.66% |
| CYP2C19 inhibition | - | 0.8906 | 89.06% |
| CYP2D6 inhibition | - | 0.9331 | 93.31% |
| CYP1A2 inhibition | - | 0.7171 | 71.71% |
| CYP2C8 inhibition | - | 0.9319 | 93.19% |
| CYP inhibitory promiscuity | - | 0.5788 | 57.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.4707 | 47.07% |
| Eye corrosion | + | 0.6098 | 60.98% |
| Eye irritation | - | 0.8116 | 81.16% |
| Skin irritation | + | 0.7633 | 76.33% |
| Skin corrosion | - | 0.9843 | 98.43% |
| Ames mutagenesis | - | 0.8278 | 82.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8344 | 83.44% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | + | 0.9261 | 92.61% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5656 | 56.56% |
| Acute Oral Toxicity (c) | III | 0.6863 | 68.63% |
| Estrogen receptor binding | + | 0.6304 | 63.04% |
| Androgen receptor binding | - | 0.7713 | 77.13% |
| Thyroid receptor binding | + | 0.6004 | 60.04% |
| Glucocorticoid receptor binding | + | 0.6345 | 63.45% |
| Aromatase binding | - | 0.4915 | 49.15% |
| PPAR gamma | + | 0.6649 | 66.49% |
| Honey bee toxicity | - | 0.8359 | 83.59% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.25% | 92.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.25% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.08% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.18% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.25% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.27% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.73% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.72% | 89.34% |
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 | 129682951 |
| LOTUS | LTS0006113 |
| wikiData | Q105262352 |