[(3aS,4R,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-(hydroxymethyl)but-2-enoate
Internal ID | 11f7e0bb-3c84-46af-a06a-ee77ef321740 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones |
IUPAC Name | [(3aS,4R,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-(hydroxymethyl)but-2-enoate |
SMILES (Canonical) | CC=C(C)C(=O)OC1C(C2C=CC(=O)C2(C(C3C1OC(=O)C3=C)OC(=O)C(=CC)CO)C)C |
SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@@H]2C=CC(=O)[C@]2([C@H]([C@H]3[C@@H]1OC(=O)C3=C)OC(=O)/C(=C\C)/CO)C)C |
InChI | InChI=1S/C25H30O8/c1-7-12(3)22(28)31-19-13(4)16-9-10-17(27)25(16,6)21(33-24(30)15(8-2)11-26)18-14(5)23(29)32-20(18)19/h7-10,13,16,18-21,26H,5,11H2,1-4,6H3/b12-7-,15-8-/t13-,16-,18+,19+,20-,21-,25-/m0/s1 |
InChI Key | RAKBIJSLIVLPBU-FLCMIYQNSA-N |
Popularity | 0 references in papers |
Molecular Formula | C25H30O8 |
Molecular Weight | 458.50 g/mol |
Exact Mass | 458.19406791 g/mol |
Topological Polar Surface Area (TPSA) | 116.00 Ų |
XlogP | 2.70 |
There are no found synonyms. |
![2D Structure of [(3aS,4R,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-(hydroxymethyl)but-2-enoate 2D Structure of [(3aS,4R,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-(hydroxymethyl)but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/0dc11cd0-86a1-11ee-a274-c947cdc5cdd3.jpg)
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 | 98.08% | 91.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.27% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.39% | 94.45% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.14% | 91.07% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.09% | 95.56% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 88.40% | 97.79% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.70% | 89.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.08% | 96.09% |
CHEMBL3401 | O75469 | Pregnane X receptor | 86.83% | 94.73% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.80% | 97.25% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.95% | 99.23% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.99% | 99.17% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.97% | 90.17% |
CHEMBL2581 | P07339 | Cathepsin D | 80.92% | 98.95% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.44% | 89.34% |
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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Anisopappus pinnatifida |
PubChem | 163020846 |
LOTUS | LTS0230085 |
wikiData | Q105232663 |