[(3S,6R,8R,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-22-oxo-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] acetate
| Internal ID | a3391fc7-2d66-4ebd-a48e-c6efdd752106 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,6R,8R,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-22-oxo-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C3CCC4C(=CC(=O)C5C4(CCC(C5(C)C)O)C)CC3(CCC2C1(C)C)C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@H]4C(=CC(=O)[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C[C@@]3(CC[C@H]2C1(C)C)C)C |
| InChI | InChI=1S/C32H50O4/c1-19(33)36-26-13-16-32(8)23(28(26,2)3)11-14-30(6)18-20-17-22(34)27-29(4,5)25(35)12-15-31(27,7)21(20)9-10-24(30)32/h17,21,23-27,35H,9-16,18H2,1-8H3/t21-,23-,24-,25+,26+,27-,30-,31+,32-/m0/s1 |
| InChI Key | VFVDXNSOUFNGHI-NHXTYUOXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O4 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 7.10 |
| There are no found synonyms. |
![2D Structure of [(3S,6R,8R,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-22-oxo-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ee965520-8538-11ee-9004-cd5a061aeef4.jpg "2D Structure of [(3S,6R,8R,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-22-oxo-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-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 | 96.44% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.05% | 85.30% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.78% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.99% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.25% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.11% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.80% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.94% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.24% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.74% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.58% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.45% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.26% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.88% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.58% | 93.00% |
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.
| Huperzia serrata |
| PubChem | 11477529 |
| LOTUS | LTS0244607 |
| wikiData | Q105285605 |