[(1R,2R,3R,4S,7R,8Z,10S,12R,13R,14S,15R)-2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] 3-methylbutanoate
| Internal ID | 1e359ba5-6632-45ca-ba36-a9e25eec459c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1R,2R,3R,4S,7R,8Z,10S,12R,13R,14S,15R)-2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC1C(=O)OC2C1(C(C3C(=C)CC(C(C3(C(CC(C(=C2)C)OC(=O)CC(C)C)OC(=O)C(C)C)C)OC(=O)C)OC(=O)C)OC(=O)C)O |
| SMILES (Isomeric) | C[C@@H]1C(=O)O[C@H]/2[C@]1([C@@H]([C@@H]3C(=C)C[C@H]([C@H]([C@]3([C@@H](C[C@@H](/C(=C2)/C)OC(=O)CC(C)C)OC(=O)C(C)C)C)OC(=O)C)OC(=O)C)OC(=O)C)O |
| InChI | InChI=1S/C35H50O13/c1-16(2)12-28(39)46-24-15-26(47-32(40)17(3)4)34(11)29(19(6)13-25(43-21(8)36)30(34)44-22(9)37)31(45-23(10)38)35(42)20(7)33(41)48-27(35)14-18(24)5/h14,16-17,20,24-27,29-31,42H,6,12-13,15H2,1-5,7-11H3/b18-14-/t20-,24+,25-,26-,27-,29+,30-,31-,34+,35-/m1/s1 |
| InChI Key | GAGRCAKSDOJRKT-WMKGVICHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H50O13 |
| Molecular Weight | 678.80 g/mol |
| Exact Mass | 678.32514165 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3R,4S,7R,8Z,10S,12R,13R,14S,15R)-2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/9c58b010-857b-11ee-8156-8347ca678127.jpg "2D Structure of [(1R,2R,3R,4S,7R,8Z,10S,12R,13R,14S,15R)-2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] 3-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.41% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.07% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.18% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.89% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.75% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.00% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.61% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.54% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.30% | 97.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.39% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.38% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.27% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.13% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.58% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.85% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.89% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.83% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.88% | 94.00% |
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.
| There are no matching plants. |
| PubChem | 163033288 |
| LOTUS | LTS0204313 |
| wikiData | Q105005362 |