3,10-dimethyl-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
| Internal ID | 01d0c4cc-9b2c-44d5-8a76-3f06b779c4a0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | 3,10-dimethyl-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one |
| SMILES (Canonical) | CC1C2CCC(=CCCC(=CC2OC1=O)C)COC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | CC1C2CCC(=CCCC(=CC2OC1=O)C)COC3C(C(C(C(O3)CO)O)O)O |
| InChI | InChI=1S/C21H32O8/c1-11-4-3-5-13(6-7-14-12(2)20(26)28-15(14)8-11)10-27-21-19(25)18(24)17(23)16(9-22)29-21/h5,8,12,14-19,21-25H,3-4,6-7,9-10H2,1-2H3 |
| InChI Key | NEXSBALMSXZOLS-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 | 0.10 |
| There are no found synonyms. |
![2D Structure of 3,10-dimethyl-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/51183750-85a4-11ee-8293-7706b76a9b4b.jpg "2D Structure of 3,10-dimethyl-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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 | 96.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.94% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.18% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.13% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.29% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.56% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.64% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.68% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.19% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.81% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.85% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.51% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.02% | 92.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.97% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.87% | 97.36% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.23% | 99.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.69% | 96.61% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.69% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.24% | 96.21% |
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.
| Staehelina fruticosa |
| PubChem | 163008299 |
| LOTUS | LTS0132623 |
| wikiData | Q105178270 |