[(2R,5R)-5-[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate
| Internal ID | 6029196f-940b-4272-bdf0-921185f030ca |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | [(2R,5R)-5-[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H62O4/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/h18,22,24-25,28-33H,11-17,19-21,23H2,1-10H3/t24-,25+,28-,29-,30+,31-,32-,33-,35+,36+,37-,38-/m1/s1 |
| InChI Key | LNLQVKKAQFSXTN-XHGXVKBWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H62O4 |
| Molecular Weight | 582.90 g/mol |
| Exact Mass | 582.46481045 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 11.30 |
| There are no found synonyms. |
![2D Structure of [(2R,5R)-5-[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/47aa28c0-85f5-11ee-b143-6923c82f81cf.jpg "2D Structure of [(2R,5R)-5-[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[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 | 98.87% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.47% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.76% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.53% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.77% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.30% | 90.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.18% | 85.31% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.43% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.77% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.97% | 89.05% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.50% | 95.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.12% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.58% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.16% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.59% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.79% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.48% | 90.08% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.31% | 96.61% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.22% | 97.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.68% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.40% | 93.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.72% | 96.77% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.64% | 95.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.46% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.24% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.78% | 93.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.29% | 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 | 162872022 |
| LOTUS | LTS0135670 |
| wikiData | Q105154389 |