8-hydroxy-3-methyl-6,9-dimethylidene-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
Internal ID | a9390169-638d-4d8e-965c-8b2fdea6ec57 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
IUPAC Name | 8-hydroxy-3-methyl-6,9-dimethylidene-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one |
SMILES (Canonical) | CC1C2CC(C(=C)C3CC(C(=C)C3C2OC1=O)O)OC4C(C(C(C(O4)CO)O)O)O |
SMILES (Isomeric) | CC1C2CC(C(=C)C3CC(C(=C)C3C2OC1=O)O)OC4C(C(C(C(O4)CO)O)O)O |
InChI | InChI=1S/C21H30O9/c1-7-10-4-12(23)9(3)15(10)19-11(8(2)20(27)30-19)5-13(7)28-21-18(26)17(25)16(24)14(6-22)29-21/h8,10-19,21-26H,1,3-6H2,2H3 |
InChI Key | HXTKNGIRNZPZPZ-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C21H30O9 |
Molecular Weight | 426.50 g/mol |
Exact Mass | 426.18898253 g/mol |
Topological Polar Surface Area (TPSA) | 146.00 Ų |
XlogP | -1.30 |
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 | 96.51% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.43% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.68% | 97.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.07% | 96.61% |
CHEMBL2581 | P07339 | Cathepsin D | 88.25% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.18% | 96.09% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.30% | 94.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.62% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.34% | 95.56% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.33% | 89.34% |
CHEMBL220 | P22303 | Acetylcholinesterase | 83.33% | 94.45% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.72% | 99.17% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.37% | 86.92% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.95% | 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.
Lactuca saligna |
PubChem | 162842168 |
LOTUS | LTS0060528 |
wikiData | Q105004382 |