[(1S,2R,3S,7R,9R,10R,11S,12S)-3,10,11-trihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
| Internal ID | fd116360-1829-4bff-a15b-9a905bcf0e18 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [(1S,2R,3S,7R,9R,10R,11S,12S)-3,10,11-trihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate |
| SMILES (Canonical) | CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)O)C)COC(=O)C |
| SMILES (Isomeric) | CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)COC(=O)C |
| InChI | InChI=1S/C17H22O8/c1-7-4-9-16(5-23-8(2)18,13(22)10(7)19)15(3)12(21)11(20)14(25-9)17(15)6-24-17/h4,9,11-14,20-22H,5-6H2,1-3H3/t9-,11-,12-,13-,14-,15-,16-,17+/m1/s1 |
| InChI Key | FBXXVJXDIZNZLY-CAYGJDLQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22O8 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | -1.70 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3S,7R,9R,10R,11S,12S)-3,10,11-trihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/13bf20f0-8436-11ee-865b-a382961c7e05.jpg "2D Structure of [(1S,2R,3S,7R,9R,10R,11S,12S)-3,10,11-trihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 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 | 97.38% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.46% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.09% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.89% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.08% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.40% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.19% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.05% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.37% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.67% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.08% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.03% | 94.80% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.86% | 97.28% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.61% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.54% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.71% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.59% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.15% | 96.77% |
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 | 132559605 |
| LOTUS | LTS0073148 |
| wikiData | Q104385433 |