6-[4-[7-[6-Carboxy-3-[6-carboxy-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Internal ID | ac8bb84c-a8ae-4059-a5d3-022e0e4394db |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
IUPAC Name | 6-[4-[7-[6-carboxy-3-[6-carboxy-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-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)OC7C(C(C(C(O7)C(=O)O)O)O)O)O)O)C(=O)O)O)O)C(=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)OC7C(C(C(C(O7)C(=O)O)O)O)O)O)O)C(=O)O)O)O)C(=O)O)O)O)O |
InChI | InChI=1S/C43H42O27/c1-62-22-8-13(2-5-16(22)44)3-7-24(48)66-36-30(53)28(51)35(40(60)61)69-43(36)70-37-31(54)29(52)34(39(58)59)68-42(37)63-15-10-18(46)25-19(47)12-21(64-23(25)11-15)14-4-6-20(17(45)9-14)65-41-32(55)26(49)27(50)33(67-41)38(56)57/h2-12,26-37,41-46,49-55H,1H3,(H,56,57)(H,58,59)(H,60,61) |
InChI Key | SPAFPIYZLSWKDV-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C43H42O27 |
Molecular Weight | 990.80 g/mol |
Exact Mass | 990.19134606 g/mol |
Topological Polar Surface Area (TPSA) | 431.00 Ų |
XlogP | 0.10 |
6-[4-[7-[6-carboxy-3-[6-carboxy-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
6-{4-[7-({6-carboxy-3-[(6-carboxy-4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-5-hydroxy-4-oxo-4H-chromen-2-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
![2D Structure of 6-[4-[7-[6-Carboxy-3-[6-carboxy-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 2D Structure of 6-[4-[7-[6-Carboxy-3-[6-carboxy-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9cfc4300-8741-11ee-b952-074ad1f400d5.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 | 99.59% | 91.49% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.93% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.43% | 89.00% |
CHEMBL3194 | P02766 | Transthyretin | 98.09% | 90.71% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.97% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.02% | 95.56% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.83% | 96.00% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.81% | 99.15% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.41% | 95.50% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.26% | 94.00% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 89.59% | 95.78% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.43% | 99.17% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.34% | 85.14% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.88% | 94.45% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.82% | 97.36% |
CHEMBL2581 | P07339 | Cathepsin D | 88.53% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.10% | 96.09% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.22% | 81.11% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.69% | 91.71% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.56% | 95.89% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.67% | 83.00% |
CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.96% | 80.78% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.50% | 94.73% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.88% | 99.23% |
CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.52% | 87.67% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.36% | 91.19% |
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 | 74977681 |
LOTUS | LTS0269888 |
wikiData | Q105257314 |