[(3aR,4R,5S,5aS,6S,8R,8aS,9R,9aS)-4,9-diacetyloxy-8-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] (2R)-2-methylbutanoate
Internal ID | 3d4c653a-db55-4d04-86c0-eed7fe8aeccd |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones |
IUPAC Name | [(3aR,4R,5S,5aS,6S,8R,8aS,9R,9aS)-4,9-diacetyloxy-8-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] (2R)-2-methylbutanoate |
SMILES (Canonical) | CCC(C)C(=O)OC1CC(C2(C1C(C(C3C(C2OC(=O)C)C(=C)C(=O)O3)OC(=O)C)C)C)O |
SMILES (Isomeric) | CC[C@@H](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)OC(=O)C)C)C)O |
InChI | InChI=1S/C24H34O9/c1-8-10(2)22(28)32-15-9-16(27)24(7)18(15)12(4)19(30-13(5)25)20-17(11(3)23(29)33-20)21(24)31-14(6)26/h10,12,15-21,27H,3,8-9H2,1-2,4-7H3/t10-,12+,15+,16-,17-,18-,19-,20-,21-,24-/m1/s1 |
InChI Key | PHXYUQKASILPOW-KAXFTFLPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C24H34O9 |
Molecular Weight | 466.50 g/mol |
Exact Mass | 466.22028266 g/mol |
Topological Polar Surface Area (TPSA) | 125.00 Ų |
XlogP | 2.90 |
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 |
---|---|---|---|---|
CHEMBL2996 | Q05655 | Protein kinase C delta | 97.93% | 97.79% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.44% | 97.25% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.99% | 90.17% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.47% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.34% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.41% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 91.81% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.47% | 85.14% |
CHEMBL299 | P17252 | Protein kinase C alpha | 89.72% | 98.03% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.76% | 96.47% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.29% | 99.23% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.16% | 86.33% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.38% | 95.50% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.12% | 97.09% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.79% | 89.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.44% | 91.19% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.08% | 96.77% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.50% | 98.75% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.18% | 95.71% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.11% | 95.56% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.89% | 91.07% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.18% | 89.00% |
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 | 163060378 |
LOTUS | LTS0080065 |
wikiData | Q105209294 |