5-[6-Carboxy-4,5-dihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Internal ID | 855d3221-2580-4f35-aa80-5785d43e3f61 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
IUPAC Name | 5-[6-carboxy-4,5-dihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-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)O)OC(=O)C=CC6=CC=C(C=C6)O)O |
SMILES (Isomeric) | 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)O)OC(=O)C=CC6=CC=C(C=C6)O)O |
InChI | InChI=1S/C38H36O21/c1-52-22-9-15(10-23(53-2)26(22)43)20-13-19(41)25-18(40)11-17(12-21(25)55-20)54-37-34(30(47)28(45)31(57-37)35(48)49)59-38-33(29(46)27(44)32(58-38)36(50)51)56-24(42)8-5-14-3-6-16(39)7-4-14/h3-13,27-34,37-40,43-47H,1-2H3,(H,48,49)(H,50,51) |
InChI Key | NBUOZEVVFWDVHF-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C38H36O21 |
Molecular Weight | 828.70 g/mol |
Exact Mass | 828.17490815 g/mol |
Topological Polar Surface Area (TPSA) | 324.00 Ų |
XlogP | 2.00 |
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% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.19% | 91.49% |
CHEMBL3194 | P02766 | Transthyretin | 98.14% | 90.71% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.04% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.34% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.63% | 95.56% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.78% | 96.00% |
CHEMBL2581 | P07339 | Cathepsin D | 89.81% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.32% | 85.14% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.25% | 97.36% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.56% | 94.00% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.42% | 99.15% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.55% | 94.45% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.37% | 99.17% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.93% | 95.50% |
CHEMBL4208 | P20618 | Proteasome component C5 | 83.92% | 90.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.75% | 94.73% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.05% | 95.89% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.48% | 96.09% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.98% | 90.71% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.17% | 91.71% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.94% | 99.23% |
CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.07% | 93.99% |
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 | 74977756 |
LOTUS | LTS0188788 |
wikiData | Q105177002 |