[(1S,2S,3S,4S,5R,8R,9R,10R,11S,12Z,14S,17R)-2,9-diacetyloxy-4,5,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] acetate
| Internal ID | bf104c5c-8c02-43e6-952f-5eba56d7d874 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3S,4S,5R,8R,9R,10R,11S,12Z,14S,17R)-2,9-diacetyloxy-4,5,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] acetate |
| SMILES (Canonical) | CC1=CC2C3(C(C4C(C=CC(C4(C)O)O)(C(C(C1OC(=O)C)O)OC(=O)C)C)OC(=O)C)C(O3)(C(=O)O2)C |
| SMILES (Isomeric) | C/C/1=C/[C@H]2[C@]3([C@H]([C@@H]4[C@@](C=C[C@H]([C@@]4(C)O)O)([C@H]([C@@H]([C@H]1OC(=O)C)O)OC(=O)C)C)OC(=O)C)[C@@](O3)(C(=O)O2)C |
| InChI | InChI=1S/C26H34O12/c1-11-10-16-26(25(7,38-26)22(32)37-16)21(36-14(4)29)19-23(5,9-8-15(30)24(19,6)33)20(35-13(3)28)17(31)18(11)34-12(2)27/h8-10,15-21,30-31,33H,1-7H3/b11-10-/t15-,16+,17-,18+,19-,20+,21+,23-,24-,25+,26+/m1/s1 |
| InChI Key | SQRNWQJETGUHKY-DSADIQFSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O12 |
| Molecular Weight | 538.50 g/mol |
| Exact Mass | 538.20502652 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,4S,5R,8R,9R,10R,11S,12Z,14S,17R)-2,9-diacetyloxy-4,5,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5a7204d0-8251-11ee-863e-119944ad15ce.jpg "2D Structure of [(1S,2S,3S,4S,5R,8R,9R,10R,11S,12Z,14S,17R)-2,9-diacetyloxy-4,5,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.47% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.65% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.72% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.21% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.88% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.11% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.53% | 81.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.43% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.28% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.08% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.03% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.07% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.21% | 97.14% |
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 | 162952435 |
| LOTUS | LTS0081392 |
| wikiData | Q105349767 |