[(1R,2R,4R,8R,9R,10S,13S,14S,16R)-16-acetyloxy-2-hydroxy-14-(methoxymethyl)-5,5,9-trimethyl-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
| Internal ID | ad798751-e537-4093-a729-7b20aba42fb7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1R,2R,4R,8R,9R,10S,13S,14S,16R)-16-acetyloxy-2-hydroxy-14-(methoxymethyl)-5,5,9-trimethyl-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC(C2C1(C3CCC4C(C(=O)C3(C4OC(=O)C)C(C2)O)COC)C)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1CCC([C@@H]2[C@@]1([C@@H]3CC[C@H]4[C@H](C(=O)[C@@]3([C@@H]4OC(=O)C)[C@@H](C2)O)COC)C)(C)C |
| InChI | InChI=1S/C25H38O7/c1-13(26)31-20-9-10-23(3,4)18-11-19(28)25-17(24(18,20)5)8-7-15(22(25)32-14(2)27)16(12-30-6)21(25)29/h15-20,22,28H,7-12H2,1-6H3/t15-,16+,17-,18+,19+,20+,22+,24-,25-/m0/s1 |
| InChI Key | CQMCCBFTGIIXMG-ZDIOTCLBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H38O7 |
| Molecular Weight | 450.60 g/mol |
| Exact Mass | 450.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4R,8R,9R,10S,13S,14S,16R)-16-acetyloxy-2-hydroxy-14-(methoxymethyl)-5,5,9-trimethyl-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/377c3dd0-8607-11ee-b65f-737de2092755.jpg "2D Structure of [(1R,2R,4R,8R,9R,10S,13S,14S,16R)-16-acetyloxy-2-hydroxy-14-(methoxymethyl)-5,5,9-trimethyl-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.52% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.09% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.67% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.16% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.52% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.63% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.77% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.98% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.88% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.52% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.43% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.38% | 93.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.21% | 96.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.95% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.63% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.04% | 97.28% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.69% | 96.77% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.34% | 91.24% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.34% | 95.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.94% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.75% | 97.79% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.19% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.48% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.09% | 92.62% |
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.
| Aspidosperma pyrifolium |
| Croton kongensis |
| PubChem | 11293884 |
| LOTUS | LTS0082279 |
| wikiData | Q105326305 |