[(1S,2S,3S,4S,7S,8Z,12S,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] butanoate
| Internal ID | 071a542d-dfcc-4853-bdef-691918a52728 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3S,4S,7S,8Z,12S,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] butanoate |
| SMILES (Canonical) | CCCC(=O)OC1CCC(=CC2C(C(C(=O)O2)C)(C(C3C1(C=CC(=O)C3(C)O)C)OC(=O)C)O)C |
| SMILES (Isomeric) | CCCC(=O)O[C@H]1CC/C(=C\[C@H]2[C@@]([C@@H](C(=O)O2)C)([C@H]([C@@H]3[C@@]1(C=CC(=O)[C@@]3(C)O)C)OC(=O)C)O)/C |
| InChI | InChI=1S/C26H36O9/c1-7-8-20(29)34-18-10-9-14(2)13-19-26(32,15(3)23(30)35-19)22(33-16(4)27)21-24(18,5)12-11-17(28)25(21,6)31/h11-13,15,18-19,21-22,31-32H,7-10H2,1-6H3/b14-13-/t15-,18+,19+,21-,22+,24-,25-,26+/m1/s1 |
| InChI Key | IHDDPBLOCSHWQL-BAOIHAIASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H36O9 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,4S,7S,8Z,12S,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/05e5d8b0-8641-11ee-a6dd-c379b9ec4a20.jpg "2D Structure of [(1S,2S,3S,4S,7S,8Z,12S,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] butanoate")
| 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 | 98.49% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.22% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.35% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.05% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.42% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.10% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.54% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.43% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.02% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.29% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.75% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.65% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.83% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.48% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.42% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.52% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.15% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.88% | 92.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.62% | 92.50% |
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.
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| There are no matching plants. |
| PubChem | 163059016 |
| LOTUS | LTS0085264 |
| wikiData | Q105112939 |