[(3aR,4R,5aS,6S,8R,8aS,9R,9aS)-9-acetyloxy-6,8-dihydroxy-8a-methyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-4-yl] acetate
Internal ID | ecb528f0-ec91-40df-977b-87a12308d219 |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
IUPAC Name | [(3aR,4R,5aS,6S,8R,8aS,9R,9aS)-9-acetyloxy-6,8-dihydroxy-8a-methyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-4-yl] acetate |
SMILES (Canonical) | CC(=O)OC1CC2C(CC(C2(C(C3C1OC(=O)C3=C)OC(=O)C)C)O)O |
SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@H]2[C@H](C[C@H]([C@]2([C@@H]([C@H]3[C@H]1OC(=O)C3=C)OC(=O)C)C)O)O |
InChI | InChI=1S/C18H24O8/c1-7-14-15(26-17(7)23)12(24-8(2)19)5-10-11(21)6-13(22)18(10,4)16(14)25-9(3)20/h10-16,21-22H,1,5-6H2,2-4H3/t10-,11+,12-,13-,14-,15+,16-,18+/m1/s1 |
InChI Key | LKSYWMYIMNIGES-BXVGOGIESA-N |
Popularity | 0 references in papers |
Molecular Formula | C18H24O8 |
Molecular Weight | 368.40 g/mol |
Exact Mass | 368.14711772 g/mol |
Topological Polar Surface Area (TPSA) | 119.00 Ų |
XlogP | 0.50 |
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 |
---|---|---|---|---|
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.83% | 85.14% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.52% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.92% | 94.45% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.85% | 90.17% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 90.45% | 97.79% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.38% | 95.50% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.13% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.12% | 86.33% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.47% | 99.23% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.72% | 91.19% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.38% | 91.07% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.48% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.68% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.32% | 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 | 162872506 |
LOTUS | LTS0147392 |
wikiData | Q105153270 |