[(1S,6R,8S,11R,12S,15S,16R,19S,21R)-1,7,7,11,16,20,20-heptamethyl-19-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] acetate
| Internal ID | 3cbba8e3-7450-46b8-a29c-d3057e8e37d4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1S,6R,8S,11R,12S,15S,16R,19S,21R)-1,7,7,11,16,20,20-heptamethyl-19-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H60O7/c1-21(38)43-28-14-17-36(7)23-10-12-27-35(6,19-22(23)9-11-25(36)33(28,2)3)16-13-26-34(4,5)29(15-18-37(26,27)8)44-32-31(41)30(40)24(39)20-42-32/h9,23-32,39-41H,10-20H2,1-8H3/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,35-,36+,37-/m0/s1 |
| InChI Key | OEINGQXGTDQMSL-VXHPQQADSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H60O7 |
| Molecular Weight | 616.90 g/mol |
| Exact Mass | 616.43390425 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 6.60 |
| There are no found synonyms. |
![2D Structure of [(1S,6R,8S,11R,12S,15S,16R,19S,21R)-1,7,7,11,16,20,20-heptamethyl-19-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/dcdc6a80-8722-11ee-a59a-c9ec063f3f9f.jpg "2D Structure of [(1S,6R,8S,11R,12S,15S,16R,19S,21R)-1,7,7,11,16,20,20-heptamethyl-19-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] 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 | 97.81% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.39% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.46% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.72% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.72% | 95.89% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.90% | 85.30% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.18% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.11% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.70% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.97% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.12% | 92.94% |
| CHEMBL5028 | O14672 | ADAM10 | 82.77% | 97.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.11% | 89.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.80% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.26% | 97.28% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.23% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.14% | 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.
| Lycopodiella inundata |
| PubChem | 163195370 |
| LOTUS | LTS0116058 |
| wikiData | Q105190305 |