[(1S,2S,3S,4R,7S,12S,13R,14S,16R,17R)-2,12-diacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] 3-methylbutanoate
| Internal ID | cf0c2e06-3977-4a1c-9dc3-9d55d7157be9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3S,4R,7S,12S,13R,14S,16R,17R)-2,12-diacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC1C(=O)OC2C1(C(C3C(C(CC(C34CO4)OC(=O)CC(C)C)OC(=O)CC(C)C)(C(C=CC(=C2)COC(=O)C)OC(=O)C)C)OC(=O)C)O |
| SMILES (Isomeric) | C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@@H]3[C@]([C@H](C[C@H]([C@]34CO4)OC(=O)CC(C)C)OC(=O)CC(C)C)([C@H](C=CC(=C2)COC(=O)C)OC(=O)C)C)OC(=O)C)O |
| InChI | InChI=1S/C36H50O14/c1-18(2)12-29(40)48-26-15-27(49-30(41)13-19(3)4)35(17-45-35)31-32(47-23(8)39)36(43)20(5)33(42)50-28(36)14-24(16-44-21(6)37)10-11-25(34(26,31)9)46-22(7)38/h10-11,14,18-20,25-28,31-32,43H,12-13,15-17H2,1-9H3/t20-,25-,26-,27+,28-,31+,32-,34-,35+,36-/m0/s1 |
| InChI Key | LQYPQXKGPDRUES-UANRFHHSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H50O14 |
| Molecular Weight | 706.80 g/mol |
| Exact Mass | 706.32005626 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,4R,7S,12S,13R,14S,16R,17R)-2,12-diacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/ad2e13a0-853b-11ee-a380-134aaf68215a.jpg "2D Structure of [(1S,2S,3S,4R,7S,12S,13R,14S,16R,17R)-2,12-diacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-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 | 99.79% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.10% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.45% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.11% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.06% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.96% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.19% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.14% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.98% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.14% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.28% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.12% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.87% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.53% | 97.79% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.36% | 89.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.33% | 90.08% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.85% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.53% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.34% | 96.47% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.54% | 82.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.34% | 94.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.72% | 97.28% |
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 | 163086311 |
| LOTUS | LTS0051478 |
| wikiData | Q105155983 |