3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Internal ID | 81dbf7a9-9cb5-4462-8650-7c53840d01ef |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
IUPAC Name | 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one |
SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O |
InChI | InChI=1S/C33H40O22/c1-8-18(39)29(54-32-25(46)23(44)20(41)15(6-34)52-32)27(48)31(50-8)49-7-16-21(42)24(45)26(47)33(53-16)55-30-22(43)17-11(36)4-10(35)5-14(17)51-28(30)9-2-12(37)19(40)13(38)3-9/h2-5,8,15-16,18,20-21,23-27,29,31-42,44-48H,6-7H2,1H3/t8-,15+,16+,18-,20+,21+,23-,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1 |
InChI Key | FLPLPRWHFWOHGV-NJFSTQBPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C33H40O22 |
Molecular Weight | 788.70 g/mol |
Exact Mass | 788.20112290 g/mol |
Topological Polar Surface Area (TPSA) | 365.00 Ų |
XlogP | -3.20 |
There are no found synonyms. |
![2D Structure of 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 2D Structure of 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/aaf5d6a0-85a1-11ee-a2fb-75fc10ef1209.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 | 99.82% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.10% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 96.10% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.97% | 86.33% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 95.76% | 91.49% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.69% | 94.00% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 95.27% | 95.64% |
CHEMBL3401 | O75469 | Pregnane X receptor | 93.85% | 94.73% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.17% | 99.17% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.91% | 97.36% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.21% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.06% | 95.56% |
CHEMBL3194 | P02766 | Transthyretin | 85.59% | 90.71% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.08% | 99.15% |
CHEMBL2424 | Q04760 | Glyoxalase I | 83.24% | 91.67% |
CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.76% | 94.42% |
CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.12% | 80.33% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.08% | 86.92% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.21% | 97.09% |
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.
Camellia sinensis |
PubChem | 102288393 |
LOTUS | LTS0235310 |
wikiData | Q104997337 |