[(3S,4R,5S)-5-[(2R,3R,4S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
Internal ID | dd06f54d-463b-4419-8a02-1ed10853a580 |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [(3S,4R,5S)-5-[(2R,3R,4S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(CO3)(COC(=O)C4=CC(=C(C(=C4)OC)O)OC)O)O)OCCC5=CC(=C(C=C5)O)O)CO)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@](CO3)(COC(=O)C4=CC(=C(C(=C4)OC)O)OC)O)O)OCCC5=CC(=C(C=C5)O)O)CO)O)O)O |
InChI | InChI=1S/C34H46O20/c1-14-22(38)24(40)25(41)31(51-14)53-27-21(11-35)52-32(48-7-6-15-4-5-17(36)18(37)8-15)28(26(27)42)54-33-29(43)34(45,13-50-33)12-49-30(44)16-9-19(46-2)23(39)20(10-16)47-3/h4-5,8-10,14,21-22,24-29,31-33,35-43,45H,6-7,11-13H2,1-3H3/t14-,21+,22-,24+,25+,26-,27?,28+,29-,31-,32+,33-,34+/m0/s1 |
InChI Key | OQGPPQIHDKLXQO-RXNQWBSISA-N |
Popularity | 0 references in papers |
Molecular Formula | C34H46O20 |
Molecular Weight | 774.70 g/mol |
Exact Mass | 774.25824385 g/mol |
Topological Polar Surface Area (TPSA) | 302.00 Ų |
XlogP | -2.40 |
There are no found synonyms. |
![2D Structure of [(3S,4R,5S)-5-[(2R,3R,4S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate 2D Structure of [(3S,4R,5S)-5-[(2R,3R,4S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/e56b2120-858c-11ee-918a-738405caeef8.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.66% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.46% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.28% | 86.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.74% | 94.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.93% | 89.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.13% | 97.36% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.60% | 99.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.15% | 94.45% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.52% | 92.94% |
CHEMBL4208 | P20618 | Proteasome component C5 | 88.30% | 90.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.89% | 92.62% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.33% | 95.89% |
CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.16% | 94.42% |
CHEMBL2581 | P07339 | Cathepsin D | 86.51% | 98.95% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.18% | 96.00% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.22% | 95.17% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.00% | 90.71% |
CHEMBL3194 | P02766 | Transthyretin | 83.94% | 90.71% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.86% | 91.19% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.94% | 96.90% |
CHEMBL3401 | O75469 | Pregnane X receptor | 82.82% | 94.73% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.67% | 97.53% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.53% | 97.09% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.62% | 86.92% |
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.
Newbouldia laevis |
PubChem | 163190398 |
LOTUS | LTS0166626 |
wikiData | Q105196782 |