[9-methyl-3,6-dimethylidene-2-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-hydroxy-3-methylbutanoate
| Internal ID | 60ccaef1-2cf2-4d12-87a1-a804030f55fc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [9-methyl-3,6-dimethylidene-2-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-hydroxy-3-methylbutanoate |
| SMILES (Canonical) | CC1=C(CC2C1C3C(C(CC2=C)OC(=O)C(C(C)C)O)C(=C)C(=O)O3)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | CC1=C(CC2C1C3C(C(CC2=C)OC(=O)C(C(C)C)O)C(=C)C(=O)O3)OC4C(C(C(C(O4)CO)O)O)O |
| InChI | InChI=1S/C26H36O11/c1-9(2)19(28)25(33)34-15-6-10(3)13-7-14(11(4)17(13)23-18(15)12(5)24(32)37-23)35-26-22(31)21(30)20(29)16(8-27)36-26/h9,13,15-23,26-31H,3,5-8H2,1-2,4H3 |
| InChI Key | ZWQFMPTUVWOYAB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O11 |
| Molecular Weight | 524.60 g/mol |
| Exact Mass | 524.22576196 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of [9-methyl-3,6-dimethylidene-2-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-hydroxy-3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/e7825200-85b0-11ee-9c4f-2b96207da25d.jpg "2D Structure of [9-methyl-3,6-dimethylidene-2-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-hydroxy-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.09% | 85.14% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.91% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.34% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.19% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.98% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.18% | 96.47% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.18% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.14% | 90.17% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 86.56% | 96.37% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.46% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.01% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.86% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.76% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.50% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.80% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.77% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.32% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.29% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.75% | 97.36% |
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.
| Ixeris stolonifera |
| PubChem | 162946443 |
| LOTUS | LTS0229936 |
| wikiData | Q105385150 |