[(2S,3S,4R,5S,6R)-6-[[(2R,3R,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Internal ID | 547f09a9-a0ca-40cb-a73c-6fca5ed4572d |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
IUPAC Name | [(2S,3S,4R,5S,6R)-6-[[(2R,3R,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)COC6C(C(C(C(O6)C)OC(=O)C=CC7=CC=C(C=C7)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO[C@H]6[C@H]([C@H]([C@H]([C@@H](O6)C)OC(=O)/C=C/C7=CC=C(C=C7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@@H](O8)CO)O)O)O)O)O)O)O)O)O |
InChI | InChI=1S/C48H56O27/c1-16-30(56)34(60)37(63)46(67-16)75-44-36(62)32(58)27(71-48(44)74-42-33(59)29-24(54)12-21(51)13-25(29)69-41(42)19-6-9-22(52)23(53)11-19)15-66-45-39(65)43(73-47-38(64)35(61)31(57)26(14-49)70-47)40(17(2)68-45)72-28(55)10-5-18-3-7-20(50)8-4-18/h3-13,16-17,26-27,30-32,34-40,43-54,56-58,60-65H,14-15H2,1-2H3/b10-5+/t16-,17-,26-,27+,30-,31+,32-,34+,35-,36-,37-,38+,39-,40-,43+,44-,45+,46-,47-,48-/m0/s1 |
InChI Key | ZQUFMHSKBPNSKQ-OAMOJGPYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H56O27 |
Molecular Weight | 1064.90 g/mol |
Exact Mass | 1064.30089651 g/mol |
Topological Polar Surface Area (TPSA) | 430.00 Ų |
XlogP | -1.70 |
There are no found synonyms. |
![2D Structure of [(2S,3S,4R,5S,6R)-6-[[(2R,3R,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 2D Structure of [(2S,3S,4R,5S,6R)-6-[[(2R,3R,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/d8c4f470-86f0-11ee-8e86-23545b9c0986.jpg)
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 | 99.86% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 99.16% | 89.00% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.01% | 91.49% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.39% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 96.27% | 98.95% |
CHEMBL3194 | P02766 | Transthyretin | 94.57% | 90.71% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.68% | 99.17% |
CHEMBL3401 | O75469 | Pregnane X receptor | 92.48% | 94.73% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.34% | 96.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.05% | 95.56% |
CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 90.67% | 80.78% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.49% | 96.09% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 88.23% | 98.35% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.51% | 95.64% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.38% | 99.15% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.36% | 86.92% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.13% | 97.36% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.20% | 97.09% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.74% | 94.80% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.77% | 94.45% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.41% | 99.23% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.37% | 91.71% |
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.
Lysimachia capillipes |
PubChem | 162822902 |
LOTUS | LTS0169712 |
wikiData | Q105381751 |