6-[2-Carboxy-6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Internal ID | ae590aad-f75b-4c94-8917-db4cc30fae28 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
IUPAC Name | 6-[2-carboxy-6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
SMILES (Canonical) | COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC(=C(C=C6)O)OC)O)C(=O)O)O)O)C(=O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)O |
SMILES (Isomeric) | COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC(=C(C=C6)O)OC)O)C(=O)O)O)O)C(=O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)O |
InChI | InChI=1S/C44H44O27/c1-62-22-9-14(3-6-17(22)45)4-8-25(49)66-38-33(67-42-31(54)27(50)28(51)34(68-42)39(56)57)32(55)36(41(60)61)70-44(38)71-37-30(53)29(52)35(40(58)59)69-43(37)64-16-11-19(47)26-20(48)13-21(65-24(26)12-16)15-5-7-18(46)23(10-15)63-2/h3-13,27-38,42-47,50-55H,1-2H3,(H,56,57)(H,58,59)(H,60,61) |
InChI Key | RZPZIPTUBXCPJX-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C44H44O27 |
Molecular Weight | 1004.80 g/mol |
Exact Mass | 1004.20699612 g/mol |
Topological Polar Surface Area (TPSA) | 420.00 Ų |
XlogP | 0.70 |
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 | 99.37% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.37% | 91.49% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.19% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.63% | 86.33% |
CHEMBL3194 | P02766 | Transthyretin | 97.51% | 90.71% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.39% | 85.14% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.93% | 99.15% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.87% | 95.56% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.00% | 96.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.50% | 95.50% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.87% | 97.36% |
CHEMBL2581 | P07339 | Cathepsin D | 89.28% | 98.95% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.98% | 94.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.48% | 99.17% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.66% | 81.11% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.37% | 90.71% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.11% | 95.78% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.88% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.68% | 94.45% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.12% | 91.71% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.06% | 94.08% |
CHEMBL3401 | O75469 | Pregnane X receptor | 82.48% | 94.73% |
CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 82.10% | 95.48% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.57% | 99.23% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.48% | 97.14% |
CHEMBL3438 | Q05513 | Protein kinase C zeta | 80.32% | 88.48% |
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 | 163004124 |
LOTUS | LTS0074739 |
wikiData | Q105248534 |