[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Internal ID | 386f7056-e948-4349-9b93-9b06590bb1bf |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
IUPAC Name | [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
SMILES (Canonical) | CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=CC4=CC=C(C=C4)O)O |
SMILES (Isomeric) | C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O |
InChI | InChI=1S/C24H30O11/c1-24(31)10-15(33-17(27)7-4-12-2-5-13(26)6-3-12)14-8-9-32-22(18(14)24)35-23-21(30)20(29)19(28)16(11-25)34-23/h2-9,14-16,18-23,25-26,28-31H,10-11H2,1H3/b7-4+/t14-,15+,16+,18+,19+,20-,21+,22-,23-,24-/m0/s1 |
InChI Key | VNLQWWMRJUXEDD-HXBOHEENSA-N |
Popularity | 0 references in papers |
Molecular Formula | C24H30O11 |
Molecular Weight | 494.50 g/mol |
Exact Mass | 494.17881177 g/mol |
Topological Polar Surface Area (TPSA) | 175.00 Ų |
XlogP | 0.10 |
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 | 99.31% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.88% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.97% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.52% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.62% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.69% | 89.00% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.04% | 96.00% |
CHEMBL4208 | P20618 | Proteasome component C5 | 85.17% | 90.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.49% | 99.17% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.70% | 95.89% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.62% | 94.45% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 82.45% | 95.93% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.53% | 95.89% |
CHEMBL2581 | P07339 | Cathepsin D | 81.33% | 98.95% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.69% | 100.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 80.35% | 94.73% |
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.
Kigelia africana subsp. africana |
Triaenophora rupestris |
PubChem | 14396655 |
LOTUS | LTS0135093 |
wikiData | Q105289724 |