Sch 64879
| Internal ID | dc30a228-e537-43d3-9ed9-a128fa00b214 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Polyterpenoids |
| IUPAC Name | (23E,27E,31E)-1-(3,3-dimethyloxiran-2-yl)-3,7,11,15,19,23,27,31-octamethyl-33-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-23,27,31-triene-3,7,11,15,19-pentol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H94O12/c1-37(19-12-21-39(3)24-35-61-45-44(55)43(54)42(53)40(36-52)62-45)18-11-20-38(2)22-13-25-47(6,56)26-14-27-48(7,57)28-15-29-49(8,58)30-16-31-50(9,59)32-17-33-51(10,60)34-23-41-46(4,5)63-41/h19-20,24,40-45,52-60H,11-18,21-23,25-36H2,1-10H3/b37-19+,38-20+,39-24+/t40-,41?,42-,43+,44-,45-,47?,48?,49?,50?,51?/m1/s1 |
| InChI Key | JUOANPYYLHTFGA-DOHFIXSDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C51H94O12 |
| Molecular Weight | 899.30 g/mol |
| Exact Mass | 898.67452843 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 7.77 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 33 |
| (23E,27E,31E)-1-(3,3-dimethyloxiran-2-yl)-3,7,11,15,19,23,27,31-octamethyl-33-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-23,27,31-triene-3,7,11,15,19-pentol |
| (23E,27E,31E)-1-(3,3-dimethyloxiran-2-yl)-3,7,11,15,19,23,27,31-octamethyl-33-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxytritriaconta-23,27,31-triene-3,7,11,15,19-pentol |
| RefChem:181776 |
| 203061-32-9 |
| CHEBI:197631 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5798 | 57.98% |
| Caco-2 | - | 0.8580 | 85.80% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8006 | 80.06% |
| OATP2B1 inhibitior | - | 0.5766 | 57.66% |
| OATP1B1 inhibitior | + | 0.8649 | 86.49% |
| OATP1B3 inhibitior | + | 0.8588 | 85.88% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6525 | 65.25% |
| P-glycoprotein inhibitior | + | 0.7328 | 73.28% |
| P-glycoprotein substrate | - | 0.7035 | 70.35% |
| CYP3A4 substrate | + | 0.6592 | 65.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8524 | 85.24% |
| CYP3A4 inhibition | - | 0.9246 | 92.46% |
| CYP2C9 inhibition | - | 0.7774 | 77.74% |
| CYP2C19 inhibition | - | 0.8327 | 83.27% |
| CYP2D6 inhibition | - | 0.9288 | 92.88% |
| CYP1A2 inhibition | - | 0.8602 | 86.02% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9677 | 96.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6529 | 65.29% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9035 | 90.35% |
| Skin irritation | - | 0.7112 | 71.12% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4630 | 46.30% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.7475 | 74.75% |
| skin sensitisation | - | 0.8171 | 81.71% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6204 | 62.04% |
| Acute Oral Toxicity (c) | III | 0.6538 | 65.38% |
| Estrogen receptor binding | + | 0.7824 | 78.24% |
| Androgen receptor binding | + | 0.6208 | 62.08% |
| Thyroid receptor binding | + | 0.5202 | 52.02% |
| Glucocorticoid receptor binding | + | 0.6613 | 66.13% |
| Aromatase binding | + | 0.6194 | 61.94% |
| PPAR gamma | + | 0.7237 | 72.37% |
| Honey bee toxicity | - | 0.7165 | 71.65% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8182 | 81.82% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.27% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.71% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.44% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.94% | 96.61% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.23% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.01% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.39% | 85.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.84% | 96.90% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.96% | 93.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.81% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.09% | 94.75% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.75% | 92.68% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.55% | 97.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.48% | 99.43% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.01% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.77% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.85% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.44% | 89.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.87% | 91.03% |
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 | 9832752 |
| LOTUS | LTS0092343 |
| wikiData | Q75052988 |