[5-(5a,5b,8,8,9,11a,13b-Heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,13a-dodecahydrocyclopenta[a]chrysen-3-yl)-2-acetyloxyhexyl] acetate
| Internal ID | b99f69b0-7238-40eb-a287-4bfba07fc14e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | [5-(5a,5b,8,8,9,11a,13b-heptamethyl-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/C38H60O4/c1-24(11-12-28(42-27(4)40)23-41-26(3)39)29-16-20-35(7)30(29)17-21-37(9)32(35)13-14-33-36(8)19-15-25(2)34(5,6)31(36)18-22-38(33,37)10/h13-14,18,22,24-25,28-33H,11-12,15-17,19-21,23H2,1-10H3 |
| InChI Key | YFXWGJQZBWQDHN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H60O4 |
| Molecular Weight | 580.90 g/mol |
| Exact Mass | 580.44916039 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 10.60 |
| There are no found synonyms. |
![2D Structure of [5-(5a,5b,8,8,9,11a,13b-Heptamethyl-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/2023/11/65099440-8701-11ee-a3ac-adc423c79c9a.jpg "2D Structure of [5-(5a,5b,8,8,9,11a,13b-Heptamethyl-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.07% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.44% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.36% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.54% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.44% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.26% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.13% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 92.45% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.34% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.19% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.30% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.50% | 96.61% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.20% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.18% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.00% | 89.05% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.73% | 95.92% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.60% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.41% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.38% | 91.19% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.57% | 98.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.32% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.30% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.15% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.06% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.60% | 98.05% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.36% | 92.50% |
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 | 162891382 |
| LOTUS | LTS0069606 |
| wikiData | Q105347892 |