[(2R,5R)-5-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,13a-dodecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate
| Internal ID | 5e565664-40a1-4d05-b0ce-d5640861c54d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | [(2R,5R)-5-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,13a-dodecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H58O4/c1-24(11-12-27(41-26(3)39)23-40-25(2)38)28-15-20-34(6)29(28)16-21-36(8)31(34)13-14-32-35(7)19-10-18-33(4,5)30(35)17-22-37(32,36)9/h13-14,17,22,24,27-32H,10-12,15-16,18-21,23H2,1-9H3/t24-,27-,28-,29+,30+,31-,32-,34+,35+,36-,37-/m1/s1 |
| InChI Key | CTHIACFZCUENAE-VGFBCBKESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H58O4 |
| Molecular Weight | 566.90 g/mol |
| Exact Mass | 566.43351033 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 10.40 |
| There are no found synonyms. |
![2D Structure of [(2R,5R)-5-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,13a-dodecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6c9f1540-872b-11ee-8df4-e38605a57ea9.jpg "2D Structure of [(2R,5R)-5-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,13a-dodecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.12% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.78% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.62% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.48% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.33% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.31% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.24% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.88% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.92% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.31% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.21% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.74% | 97.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.35% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.38% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.23% | 95.89% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 83.54% | 94.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.97% | 91.19% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.72% | 98.33% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.45% | 88.56% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 82.37% | 92.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.25% | 91.07% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.01% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.50% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.45% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.88% | 93.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.83% | 95.71% |
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.
| There are no matching plants. |
| PubChem | 15699792 |
| LOTUS | LTS0023681 |
| wikiData | Q104969800 |