Tetrahydrosqualene
| Internal ID | c4eb19e5-93d3-4bbe-a977-c0243c182f43 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H54/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h17-18,23-26H,9-16,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+ |
| InChI Key | COCRTLOZHDPILP-AAJYLUCBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H54 |
| Molecular Weight | 414.70 g/mol |
| Exact Mass | 414.422551722 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 12.50 |
| Atomic LogP (AlogP) | 10.76 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 17 |
| LMPR0106010004 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | + | 0.6171 | 61.71% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Nucleus | 0.6684 | 66.84% |
| OATP2B1 inhibitior | - | 0.7182 | 71.82% |
| OATP1B1 inhibitior | + | 0.9455 | 94.55% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9781 | 97.81% |
| P-glycoprotein inhibitior | + | 0.6926 | 69.26% |
| P-glycoprotein substrate | - | 0.8731 | 87.31% |
| CYP3A4 substrate | - | 0.6098 | 60.98% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.7415 | 74.15% |
| CYP3A4 inhibition | - | 0.9716 | 97.16% |
| CYP2C9 inhibition | - | 0.9099 | 90.99% |
| CYP2C19 inhibition | - | 0.9168 | 91.68% |
| CYP2D6 inhibition | - | 0.9491 | 94.91% |
| CYP1A2 inhibition | - | 0.7354 | 73.54% |
| CYP2C8 inhibition | - | 0.9821 | 98.21% |
| CYP inhibitory promiscuity | - | 0.6923 | 69.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Warning | 0.4712 | 47.12% |
| Eye corrosion | + | 0.7181 | 71.81% |
| Eye irritation | - | 0.7113 | 71.13% |
| Skin irritation | + | 0.8835 | 88.35% |
| Skin corrosion | - | 0.9656 | 96.56% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7731 | 77.31% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | + | 0.9505 | 95.05% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5748 | 57.48% |
| Acute Oral Toxicity (c) | III | 0.8971 | 89.71% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.8062 | 80.62% |
| Thyroid receptor binding | + | 0.5799 | 57.99% |
| Glucocorticoid receptor binding | - | 0.5352 | 53.52% |
| Aromatase binding | - | 0.5944 | 59.44% |
| PPAR gamma | + | 0.6753 | 67.53% |
| Honey bee toxicity | - | 0.8930 | 89.30% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 | 90.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.85% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.81% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.12% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.75% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.48% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.82% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.74% | 97.29% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.69% | 93.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.00% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.94% | 90.71% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 82.04% | 92.51% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.68% | 87.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 42608282 |
| LOTUS | LTS0270245 |
| wikiData | Q104402573 |