(2S,3S,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Internal ID | 54ace4bd-cd2c-41c6-97a4-34495e34a677 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
IUPAC Name | (2S,3S,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)OC6C(C(C(C(O6)C(=O)O)O)O)O)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O |
SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O |
InChI | InChI=1S/C45H46O28/c1-63-21-8-14(4-6-17(21)46)5-7-25(49)68-39-34(69-43-32(55)28(51)29(52)35(70-43)40(57)58)33(56)37(42(61)62)72-45(39)73-38-31(54)30(53)36(41(59)60)71-44(38)66-16-11-18(47)26-19(48)13-20(67-22(26)12-16)15-9-23(64-2)27(50)24(10-15)65-3/h4-13,28-39,43-47,50-56H,1-3H3,(H,57,58)(H,59,60)(H,61,62)/b7-5+/t28-,29-,30-,31-,32+,33-,34-,35-,36-,37-,38+,39+,43+,44+,45-/m0/s1 |
InChI Key | ATFAQESQTCJAOU-MVRRGOLKSA-N |
Popularity | 0 references in papers |
Molecular Formula | C45H46O28 |
Molecular Weight | 1034.80 g/mol |
Exact Mass | 1034.21756081 g/mol |
Topological Polar Surface Area (TPSA) | 430.00 Ų |
XlogP | 0.60 |
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 | 99.73% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.67% | 91.49% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.30% | 89.00% |
CHEMBL3194 | P02766 | Transthyretin | 97.93% | 90.71% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.34% | 86.33% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.78% | 85.14% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.38% | 95.56% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.88% | 99.15% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.91% | 96.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.22% | 97.36% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.97% | 95.50% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.55% | 94.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.27% | 99.17% |
CHEMBL2581 | P07339 | Cathepsin D | 86.37% | 98.95% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.18% | 90.71% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.56% | 94.08% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.93% | 94.73% |
CHEMBL4208 | P20618 | Proteasome component C5 | 82.79% | 90.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.76% | 96.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.54% | 99.23% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.97% | 92.62% |
CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 80.94% | 95.48% |
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.
Medicago sativa |
Medicago truncatula |
PubChem | 163188890 |
LOTUS | LTS0093545 |
wikiData | Q104918365 |