[(1S,2R,4S,7R,10R,11S,12R)-10,11-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate
| Internal ID | 57d658af-2db0-42bb-aade-905e1ef9c64b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [(1S,2R,4S,7R,10R,11S,12R)-10,11-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O7/c1-10(2)5-14(22)26-12-7-19(8-21)13(6-11(12)3)27-17-15(23)16(24)18(19,4)20(17)9-25-20/h6,10,12-13,15-17,21,23-24H,5,7-9H2,1-4H3/t12-,13+,15+,16+,17?,18+,19+,20+/m0/s1 |
| InChI Key | DDAUKBBLCGQHIP-NEAPVTOHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O7 |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4S,7R,10R,11S,12R)-10,11-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/7475a100-8511-11ee-be83-411b5707aa14.jpg "2D Structure of [(1S,2R,4S,7R,10R,11S,12R)-10,11-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.80% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.01% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.91% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.03% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.03% | 97.09% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.87% | 97.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.38% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.28% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.88% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.58% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.82% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.73% | 97.21% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.23% | 98.75% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.92% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.72% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.20% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.20% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.09% | 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 | 163195102 |
| LOTUS | LTS0182057 |
| wikiData | Q104976182 |