[3-Hydroxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethyl-2'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-yl] acetate
| Internal ID | 2fd3cb81-2b86-4710-807d-79871cd1a4ce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [3-hydroxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethyl-2'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-yl] acetate |
| SMILES (Canonical) | CCC(=O)C1C(C(C2(O1)CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)CO)O)C)C)C)C)OC(=O)C |
| SMILES (Isomeric) | CCC(=O)C1C(C(C2(O1)CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)CO)O)C)C)C)C)OC(=O)C |
| InChI | InChI=1S/C31H48O6/c1-8-22(34)26-25(36-19(3)33)18(2)31(37-26)16-15-29(6)21-9-10-23-27(4,20(21)11-14-30(29,31)7)13-12-24(35)28(23,5)17-32/h18,23-26,32,35H,8-17H2,1-7H3 |
| InChI Key | HQRDFTGMRWUATR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O6 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of [3-Hydroxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethyl-2'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/dc070fc0-8600-11ee-81ef-1df3526c612b.jpg "2D Structure of [3-Hydroxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethyl-2'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-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 |
|---|---|---|---|---|
| CHEMBL233 | P35372 | Mu opioid receptor | 95.53% | 97.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.04% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.85% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.49% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.72% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.47% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.70% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.02% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.81% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.50% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.29% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.13% | 96.43% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.80% | 91.19% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.25% | 95.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.18% | 89.00% |
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.
| Ledebouria cooperi |
| Merwilla plumbea |
| Veltheimia bracteata |
| PubChem | 162868860 |
| LOTUS | LTS0090872 |
| wikiData | Q105032402 |