[(1S,4R,5R,6R,8R,10S,12S,13S,15S,16R,18S,21R)-8-ethoxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-15-yl] acetate
| Internal ID | ef29c9e6-735f-47d1-ba69-53c51e3e6c95 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1S,4R,5R,6R,8R,10S,12S,13S,15S,16R,18S,21R)-8-ethoxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-15-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H56O9/c1-8-40-25-13-18(2)26-22(43-25)15-33(7)23-14-21(42-19(3)36)29-31(4,5)24(44-30-28(39)27(38)20(37)16-41-30)9-10-35(29)17-34(23,35)12-11-32(26,33)6/h18,20-30,37-39H,8-17H2,1-7H3/t18-,20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,30+,32-,33+,34+,35-/m1/s1 |
| InChI Key | SPRWRZLWRVMFBX-NNZXHWCDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H56O9 |
| Molecular Weight | 620.80 g/mol |
| Exact Mass | 620.39243336 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of [(1S,4R,5R,6R,8R,10S,12S,13S,15S,16R,18S,21R)-8-ethoxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-15-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d531c280-85e1-11ee-adb9-49a8d5a33153.jpg "2D Structure of [(1S,4R,5R,6R,8R,10S,12S,13S,15S,16R,18S,21R)-8-ethoxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-15-yl] 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 | 98.57% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.37% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 95.61% | 96.01% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.32% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.04% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.86% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.00% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.74% | 96.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.61% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.66% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.27% | 86.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 89.82% | 82.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.40% | 98.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.26% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.74% | 91.19% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.23% | 95.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.18% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.98% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.53% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.50% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.70% | 91.07% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.48% | 92.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.20% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.69% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.51% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.38% | 92.62% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.36% | 91.24% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.57% | 95.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.59% | 100.00% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.24% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.09% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.22% | 95.93% |
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.
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| There are no matching plants. |
| PubChem | 14706999 |
| LOTUS | LTS0070184 |
| wikiData | Q105257559 |