[9-(2-Hydroxy-3-methylpent-3-enoyl)oxy-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[5-(2-methylprop-1-enyl)oxolan-3-yl]-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-5-yl] 2-hydroxy-3-methylpentanoate
| Internal ID | 35c88624-e58a-4431-9252-0cc9b894e371 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [9-(2-hydroxy-3-methylpent-3-enoyl)oxy-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[5-(2-methylprop-1-enyl)oxolan-3-yl]-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-5-yl] 2-hydroxy-3-methylpentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H68O10/c1-13-25(5)35(45)38(47)52-30-22-42(10)29(27-20-28(51-23-27)19-24(3)4)15-16-31(42)43(11)33(53-39(48)36(46)26(6)14-2)21-32(40(7,8)49)41(9,37(30)43)18-17-34(44)50-12/h14,16,19,25,27-30,32-33,35-37,45-46,49H,13,15,17-18,20-23H2,1-12H3 |
| InChI Key | AYIIDASEHCSCIW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H68O10 |
| Molecular Weight | 745.00 g/mol |
| Exact Mass | 744.48124836 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 7.50 |
| There are no found synonyms. |
![2D Structure of [9-(2-Hydroxy-3-methylpent-3-enoyl)oxy-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[5-(2-methylprop-1-enyl)oxolan-3-yl]-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-5-yl] 2-hydroxy-3-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/39315a60-875c-11ee-a875-a96f34e3aedf.jpg "2D Structure of [9-(2-Hydroxy-3-methylpent-3-enoyl)oxy-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[5-(2-methylprop-1-enyl)oxolan-3-yl]-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-5-yl] 2-hydroxy-3-methylpentanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 100.00% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.05% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.71% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.46% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.92% | 85.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 97.07% | 97.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.05% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.80% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.59% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.10% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.75% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.23% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.46% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 87.67% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.49% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.47% | 94.73% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.17% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.09% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.88% | 89.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.60% | 82.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.57% | 99.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.46% | 96.77% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.28% | 95.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.07% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.22% | 92.62% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.05% | 85.31% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.60% | 95.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.00% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.94% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.42% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.39% | 89.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.66% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.07% | 86.33% |
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.
| Aglaia argentea |
| PubChem | 73804851 |
| LOTUS | LTS0159013 |
| wikiData | Q104921129 |