[(2S,3R,4S,5R,6R)-2-[[(1S,4aR,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Internal ID | 1368c0cb-417b-4422-a1f1-9037761bf03a |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
IUPAC Name | [(2S,3R,4S,5R,6R)-2-[[(1S,4aR,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
SMILES (Canonical) | C1=CC(=CC=C1C=CC(=O)OC2C(C(OC(C2O)OC34C=COC(C3C(=CC4O)CO)OC5C(C(C(C(O5)CO)O)O)O)CO)O)O |
SMILES (Isomeric) | C1=CC(=CC=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@]34C=CO[C@H]([C@@H]3C(=C[C@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)O |
InChI | InChI=1S/C30H38O17/c31-10-14-9-18(35)30(7-8-42-27(20(14)30)46-28-24(40)23(39)21(37)16(11-32)43-28)47-29-25(41)26(22(38)17(12-33)44-29)45-19(36)6-3-13-1-4-15(34)5-2-13/h1-9,16-18,20-29,31-35,37-41H,10-12H2/b6-3+/t16-,17-,18-,20+,21-,22-,23+,24-,25-,26+,27+,28+,29+,30+/m1/s1 |
InChI Key | NCNSYPDKZHQEGY-MUMAOHIZSA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H38O17 |
Molecular Weight | 670.60 g/mol |
Exact Mass | 670.21089974 g/mol |
Topological Polar Surface Area (TPSA) | 275.00 Ų |
XlogP | -3.40 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.25% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.42% | 96.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 94.20% | 95.93% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 93.63% | 89.67% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.37% | 89.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.21% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.73% | 86.33% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.63% | 96.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.12% | 95.56% |
CHEMBL3401 | O75469 | Pregnane X receptor | 86.29% | 94.73% |
CHEMBL3194 | P02766 | Transthyretin | 86.19% | 90.71% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.82% | 86.92% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.44% | 99.17% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 85.44% | 91.49% |
CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 84.78% | 88.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.65% | 94.45% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.55% | 95.89% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.77% | 95.83% |
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.
Stachys byzantina |
PubChem | 163033953 |
LOTUS | LTS0199688 |
wikiData | Q105177291 |