(8-Hydroxy-8-methyl-1,5-dimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-6-yl) acetate
Internal ID | c04adb89-e2de-4778-86bb-50780a91cb69 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
IUPAC Name | (8-hydroxy-8-methyl-1,5-dimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-6-yl) acetate |
SMILES (Canonical) | CC(=O)OC1CC(C2C1C(=C)CC3C(C2)C(=C)C(=O)O3)(C)O |
SMILES (Isomeric) | CC(=O)OC1CC(C2C1C(=C)CC3C(C2)C(=C)C(=O)O3)(C)O |
InChI | InChI=1S/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h11-15,20H,1-2,5-7H2,3-4H3 |
InChI Key | PAVLVHLOYHESQN-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C17H22O5 |
Molecular Weight | 306.40 g/mol |
Exact Mass | 306.14672380 g/mol |
Topological Polar Surface Area (TPSA) | 72.80 Ų |
XlogP | 1.40 |
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 | 97.06% | 85.14% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.87% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.35% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.53% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.57% | 96.09% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 88.87% | 97.79% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.51% | 99.23% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.44% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.69% | 95.56% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.68% | 95.38% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.24% | 86.33% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.87% | 91.19% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.93% | 100.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.23% | 97.14% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.55% | 90.17% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.34% | 95.71% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.25% | 92.94% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.23% | 95.50% |
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.
Arnica acaulis |
Arnica longifolia |
Gaillardia pulchella |
Loxothysanus sinuatus |
PubChem | 13970259 |
LOTUS | LTS0098619 |
wikiData | Q105204873 |