3,6,10-trimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
| Internal ID | f36e7af4-0d25-45c8-a8d0-86fcac990272 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | 3,6,10-trimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one |
| SMILES (Canonical) | CC1C2CCC(=CCC(C(=CC2OC1=O)C)OC3C(C(C(C(O3)CO)O)O)O)C |
| SMILES (Isomeric) | CC1C2CCC(=CCC(C(=CC2OC1=O)C)OC3C(C(C(C(O3)CO)O)O)O)C |
| InChI | InChI=1S/C21H32O8/c1-10-4-6-13-12(3)20(26)27-15(13)8-11(2)14(7-5-10)28-21-19(25)18(24)17(23)16(9-22)29-21/h5,8,12-19,21-25H,4,6-7,9H2,1-3H3 |
| InChI Key | OWPORVMZZJAHEF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O8 |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of 3,6,10-trimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/642133a0-8747-11ee-b29f-1dd10ea29400.jpg "2D Structure of 3,6,10-trimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one")
| 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 | 96.64% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.66% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.66% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.77% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.48% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.70% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.30% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.98% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.55% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.43% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.40% | 92.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.05% | 96.43% |
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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| PubChem | 73818345 |
| LOTUS | LTS0025211 |
| wikiData | Q105202185 |