[(3aR,4R,5S,5aS,6S,8R,8aS,9R,9aS)-8,9-diacetyloxy-4-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (Z)-2-methylbut-2-enoate
Internal ID | 2ade77cc-539e-4c84-8596-5214e989d068 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones |
IUPAC Name | [(3aR,4R,5S,5aS,6S,8R,8aS,9R,9aS)-8,9-diacetyloxy-4-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (Z)-2-methylbut-2-enoate |
SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C2(C1C(C(C3C(C2OC(=O)C)C(=C)C(=O)O3)O)C)C)OC(=O)C |
SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1C[C@H]([C@@]2([C@@H]1[C@@H]([C@H]([C@H]3[C@H]([C@H]2OC(=O)C)C(=C)C(=O)O3)O)C)C)OC(=O)C |
InChI | InChI=1S/C24H32O9/c1-8-10(2)22(28)32-15-9-16(30-13(5)25)24(7)18(15)12(4)19(27)20-17(11(3)23(29)33-20)21(24)31-14(6)26/h8,12,15-21,27H,3,9H2,1-2,4-7H3/b10-8-/t12-,15-,16+,17+,18+,19+,20+,21+,24+/m0/s1 |
InChI Key | CBKMXTAKMSZIEK-UIYCVUTOSA-N |
Popularity | 0 references in papers |
Molecular Formula | C24H32O9 |
Molecular Weight | 464.50 g/mol |
Exact Mass | 464.20463259 g/mol |
Topological Polar Surface Area (TPSA) | 125.00 Ų |
XlogP | 2.70 |
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 | 97.99% | 91.11% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.53% | 90.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.49% | 94.45% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.19% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.50% | 95.56% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.38% | 91.07% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.89% | 99.23% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.37% | 96.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.93% | 89.00% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 86.44% | 97.79% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.74% | 92.94% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.94% | 95.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.42% | 91.19% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.46% | 97.25% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.99% | 95.89% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.80% | 97.14% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.50% | 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 | 162934480 |
LOTUS | LTS0044155 |
wikiData | Q104952464 |