[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] octacosanoate
| Internal ID | a1884454-f2a7-4d07-956a-c8e4c71edb2e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] octacosanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(=C)C)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C)C(=C)C)C |
| InChI | InChI=1S/C58H104O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-52(59)60-51-40-42-56(7)49(54(51,4)5)39-43-58(9)50(56)37-36-48-53-47(46(2)3)38-41-55(53,6)44-45-57(48,58)8/h47-51,53H,2,10-45H2,1,3-9H3/t47-,48+,49-,50+,51-,53+,55+,56-,57+,58+/m0/s1 |
| InChI Key | DHPRYXLERMBQKN-OICUFWFSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C58H104O2 |
| Molecular Weight | 833.40 g/mol |
| Exact Mass | 832.80363256 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 24.30 |
| There are no found synonyms. |
![2D Structure of [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] octacosanoate](https://plantaedb.com/storage/docs/compounds/2023/11/415d8b60-8614-11ee-a808-7fbf4d4eecb5.jpg "2D Structure of [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] octacosanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.72% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.78% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.24% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.25% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.01% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.86% | 98.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.28% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.43% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.25% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.25% | 92.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.74% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.50% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.92% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 90.69% | 89.76% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.43% | 97.29% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.93% | 96.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.44% | 92.94% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 89.01% | 82.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.96% | 97.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.27% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.40% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.65% | 96.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.90% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.74% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.12% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.93% | 94.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.90% | 91.24% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.58% | 92.97% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.02% | 96.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.87% | 97.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.41% | 92.98% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.20% | 96.61% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 81.02% | 91.83% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 80.78% | 89.92% |
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.
To see more specific details click the taxa you are interested in.
| Pyrus pyrifolia |
| PubChem | 101104652 |
| LOTUS | LTS0189477 |
| wikiData | Q104980728 |