Sch 66878
| Internal ID | f5f09adb-f938-40f4-bb24-062726e65ac3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Polyprenols |
| IUPAC Name | (2E,6E,10E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59-pentadecamethylhexaconta-2,6,10,58-tetraene-1,14,15,19,23,27,31,35,39,43,47,51,55-tridecol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C75H144O13/c1-60(2)30-19-38-65(6,78)39-20-40-66(7,79)41-21-42-67(8,80)43-22-44-68(9,81)45-23-46-69(10,82)47-24-48-70(11,83)49-25-50-71(12,84)51-26-52-72(13,85)53-27-54-73(14,86)55-28-56-74(15,87)57-29-58-75(16,88)64(77)36-35-62(4)33-17-31-61(3)32-18-34-63(5)37-59-76/h30,32-33,37,64,76-88H,17-29,31,34-36,38-59H2,1-16H3/b61-32+,62-33+,63-37+ |
| InChI Key | SNLZEKHQXHZVMN-VUBZGILYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C75H144O13 |
| Molecular Weight | 1253.90 g/mol |
| Exact Mass | 1253.06069464 g/mol |
| Topological Polar Surface Area (TPSA) | 263.00 Ų |
| XlogP | 12.70 |
| Atomic LogP (AlogP) | 15.23 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 54 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9383 | 93.83% |
| Caco-2 | - | 0.8491 | 84.91% |
| Blood Brain Barrier | + | 0.7135 | 71.35% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6627 | 66.27% |
| OATP2B1 inhibitior | - | 0.5674 | 56.74% |
| OATP1B1 inhibitior | + | 0.9144 | 91.44% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6541 | 65.41% |
| BSEP inhibitior | + | 0.8580 | 85.80% |
| P-glycoprotein inhibitior | + | 0.7291 | 72.91% |
| P-glycoprotein substrate | - | 0.7142 | 71.42% |
| CYP3A4 substrate | + | 0.5634 | 56.34% |
| CYP2C9 substrate | - | 0.8127 | 81.27% |
| CYP2D6 substrate | - | 0.7783 | 77.83% |
| CYP3A4 inhibition | - | 0.7313 | 73.13% |
| CYP2C9 inhibition | - | 0.8232 | 82.32% |
| CYP2C19 inhibition | - | 0.8676 | 86.76% |
| CYP2D6 inhibition | - | 0.9166 | 91.66% |
| CYP1A2 inhibition | - | 0.8324 | 83.24% |
| CYP2C8 inhibition | - | 0.8285 | 82.85% |
| CYP inhibitory promiscuity | - | 0.9020 | 90.20% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.7516 | 75.16% |
| Eye corrosion | - | 0.9660 | 96.60% |
| Eye irritation | - | 0.8956 | 89.56% |
| Skin irritation | - | 0.6129 | 61.29% |
| Skin corrosion | - | 0.9829 | 98.29% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3882 | 38.82% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.8559 | 85.59% |
| skin sensitisation | + | 0.5532 | 55.32% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4853 | 48.53% |
| Acute Oral Toxicity (c) | III | 0.5188 | 51.88% |
| Estrogen receptor binding | + | 0.7393 | 73.93% |
| Androgen receptor binding | - | 0.5229 | 52.29% |
| Thyroid receptor binding | + | 0.5635 | 56.35% |
| Glucocorticoid receptor binding | + | 0.6358 | 63.58% |
| Aromatase binding | + | 0.6001 | 60.01% |
| PPAR gamma | + | 0.6998 | 69.98% |
| Honey bee toxicity | - | 0.8545 | 85.45% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8284 | 82.84% |
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 | 95.50% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.99% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.17% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.65% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.93% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.67% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.27% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.72% | 99.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.46% | 92.88% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.01% | 91.11% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.17% | 96.90% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.18% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.86% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9877000 |
| LOTUS | LTS0038159 |
| wikiData | Q77491425 |