(1R,3R,8R,12Z,17R,18Z,20Z,24R,25S)-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione
| Internal ID | de7d75bc-9f3a-455a-b5cd-8e460a7b7922 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | (1R,3R,8R,12Z,17R,18Z,20Z,24R,25S)-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5-,8-6-,19-14-/t20-,21-,22-,23-,24-,27-,28-,29?/m1/s1 |
| InChI Key | KEEQQEKLEZRLDS-YJSKEWJQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H38O8 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of (1R,3R,8R,12Z,17R,18Z,20Z,24R,25S)-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione](https://plantaedb.com/storage/docs/compounds/2023/11/34854720-854f-11ee-995b-9d2fc7194047.jpg "2D Structure of (1R,3R,8R,12Z,17R,18Z,20Z,24R,25S)-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.97% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.50% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.25% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.24% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.68% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.55% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.14% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.12% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.11% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.47% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.87% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.74% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.72% | 94.75% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.46% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.93% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.91% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.23% | 93.03% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.41% | 93.40% |
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.
| Baccharis artemisioides |
| Baccharis coridifolia |
| PubChem | 139595713 |
| LOTUS | LTS0072690 |
| wikiData | Q104393220 |