[(1R,2S,7S,9R,10S,11R,12R)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
| Internal ID | 6d7657f9-b539-473d-81ab-3e195ea3c779 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [(1R,2S,7S,9R,10S,11R,12R)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9-,11-,12?,13-,14+,15-,16-,17+/m0/s1 |
| InChI Key | XGCUCFKWVIWWNW-ZMXHXVLISA-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 | -1.10 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,7S,9R,10S,11R,12R)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/85d220c0-8364-11ee-84ae-7da426e66dcb.jpg "2D Structure of [(1R,2S,7S,9R,10S,11R,12R)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-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 | 97.15% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.66% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.09% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.84% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.22% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.84% | 83.82% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.46% | 94.80% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.63% | 81.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.31% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.88% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.48% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.45% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.90% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.73% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.71% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.06% | 91.07% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.89% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.64% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.47% | 91.24% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.41% | 96.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.39% | 92.94% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.26% | 94.33% |
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 | 134688122 |
| LOTUS | LTS0122481 |
| wikiData | Q104399374 |