(8-acetyloxy-4,9-dihydroxy-8a-methyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylbut-2-enoate
Internal ID | 193a7f73-68c9-4355-9009-c4473f05b8b8 |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
IUPAC Name | (8-acetyloxy-4,9-dihydroxy-8a-methyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylbut-2-enoate |
SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C2(C1CC(C3C(C2O)C(=C)C(=O)O3)O)C)OC(=O)C |
SMILES (Isomeric) | CC=C(C)C(=O)OC1CC(C2(C1CC(C3C(C2O)C(=C)C(=O)O3)O)C)OC(=O)C |
InChI | InChI=1S/C21H28O8/c1-6-9(2)19(25)28-14-8-15(27-11(4)22)21(5)12(14)7-13(23)17-16(18(21)24)10(3)20(26)29-17/h6,12-18,23-24H,3,7-8H2,1-2,4-5H3 |
InChI Key | XXVFVBNBSVLKMY-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C21H28O8 |
Molecular Weight | 408.40 g/mol |
Exact Mass | 408.17841785 g/mol |
Topological Polar Surface Area (TPSA) | 119.00 Ų |
XlogP | 1.70 |
There are no found synonyms. |
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 | 96.67% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.47% | 94.45% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.32% | 99.23% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.09% | 90.17% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.67% | 85.14% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.50% | 95.56% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.93% | 95.50% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.96% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.77% | 89.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.70% | 96.09% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.79% | 91.19% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.99% | 91.07% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.40% | 97.25% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.09% | 100.00% |
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.
Gaillardia pulchella |
PubChem | 162973503 |
LOTUS | LTS0256942 |
wikiData | Q105344220 |