5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-[2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranuronosyl]-beta-D-glucopyranosiduronic acid
Internal ID | 2abcfc3b-9595-44b3-93b2-d5fde3632d4f |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
IUPAC Name | (2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-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)O)O |
SMILES (Isomeric) | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC(=C(C=C6)O)OC)O)C(=O)O)O)O)C(=O)O)O)O)O |
InChI | InChI=1S/C38H36O21/c1-52-22-9-14(3-6-17(22)39)4-8-25(43)56-33-29(46)27(44)32(36(50)51)58-38(33)59-34-30(47)28(45)31(35(48)49)57-37(34)54-16-11-19(41)26-20(42)13-21(55-24(26)12-16)15-5-7-18(40)23(10-15)53-2/h3-13,27-34,37-41,44-47H,1-2H3,(H,48,49)(H,50,51)/b8-4+/t27-,28-,29-,30-,31-,32-,33+,34+,37+,38-/m0/s1 |
InChI Key | CQSOKHCNRZFEOH-BWRVQHKVSA-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 |
380468-53-1 |
5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-[2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranuronosyl]-beta-D-glucopyranosiduronic acid |
![2D Structure of 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-[2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranuronosyl]-beta-D-glucopyranosiduronic acid 2D Structure of 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-[2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranuronosyl]-beta-D-glucopyranosiduronic acid](https://plantaedb.com/storage/docs/compounds/2023/11/17e7d440-856b-11ee-9a2f-854ed726290b.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 |
---|---|---|---|---|
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.62% | 91.49% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.18% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.22% | 89.00% |
CHEMBL3194 | P02766 | Transthyretin | 97.96% | 90.71% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.20% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.67% | 95.56% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.12% | 99.15% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.57% | 96.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.79% | 95.50% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.76% | 94.45% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.75% | 94.00% |
CHEMBL2581 | P07339 | Cathepsin D | 88.60% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.45% | 85.14% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.41% | 97.36% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.86% | 99.17% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.91% | 96.09% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.45% | 95.78% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.68% | 91.71% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.29% | 94.73% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.85% | 95.89% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.02% | 91.19% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.57% | 99.23% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.45% | 81.11% |
CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 81.38% | 95.48% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.22% | 90.71% |
CHEMBL3438 | Q05513 | Protein kinase C zeta | 80.87% | 88.48% |
CHEMBL4208 | P20618 | Proteasome component C5 | 80.61% | 90.00% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.28% | 97.28% |
CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.25% | 80.78% |
CHEMBL1907 | P15144 | Aminopeptidase N | 80.00% | 93.31% |
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 |
PubChem | 53493979 |
LOTUS | LTS0039896 |
wikiData | Q104968228 |