(3aR,4S,9aS,9bR)-6,9-dimethyl-3-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
Internal ID | b57609c9-6630-4cd3-a7db-2022f4c1daa0 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
IUPAC Name | (3aR,4S,9aS,9bR)-6,9-dimethyl-3-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione |
SMILES (Canonical) | CC1=C2C(C3C(C(C1)OC4C(C(C(C(O4)CO)O)O)O)C(=C)C(=O)O3)C(=CC2=O)C |
SMILES (Isomeric) | CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=C)C(=O)O3)C(=CC2=O)C |
InChI | InChI=1S/C21H26O9/c1-7-4-10(23)13-8(2)5-11(15-9(3)20(27)30-19(15)14(7)13)28-21-18(26)17(25)16(24)12(6-22)29-21/h4,11-12,14-19,21-22,24-26H,3,5-6H2,1-2H3/t11-,12+,14-,15+,16+,17-,18+,19+,21+/m0/s1 |
InChI Key | FYHUGBDJWHPAHG-ZOHFHJANSA-N |
Popularity | 0 references in papers |
Molecular Formula | C21H26O9 |
Molecular Weight | 422.40 g/mol |
Exact Mass | 422.15768240 g/mol |
Topological Polar Surface Area (TPSA) | 143.00 Ų |
XlogP | -1.10 |
ACon1_000802 |
NCGC00169345-01 |
BRD-K76938345-001-01-7 |
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 | 94.14% | 91.11% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.10% | 90.17% |
CHEMBL2581 | P07339 | Cathepsin D | 90.71% | 98.95% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.16% | 97.36% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.44% | 95.56% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.81% | 85.14% |
CHEMBL3401 | O75469 | Pregnane X receptor | 87.99% | 94.73% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.47% | 94.45% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.39% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.03% | 97.09% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.77% | 94.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.30% | 95.89% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.64% | 96.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.64% | 99.23% |
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.
Reichardia tingitana |
PubChem | 24066905 |
LOTUS | LTS0082256 |
wikiData | Q105004478 |