1-(5-Carboxy-2,3-dihydroxyphenoxy)-3-(6-carboxy-2,3,4-trihydroxyphenyl)-8-[[6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl]oxycarbonyl]-4,6-dihydroxydibenzo-p-dioxin-2-carboxylic acid
Internal ID | 856c7c8e-86c0-412d-836f-2cc68a49cd33 |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | 1-(5-carboxy-2,3-dihydroxyphenoxy)-3-(6-carboxy-2,3,4-trihydroxyphenyl)-8-[[6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl]oxycarbonyl]-4,6-dihydroxydibenzo-p-dioxin-2-carboxylic acid |
SMILES (Canonical) | C1=C(C=C2C(=C1O)OC3=C(C(=C(C(=C3O2)OC4=CC(=CC(=C4O)O)C(=O)O)C(=O)O)C5=C(C(=C(C=C5C(=O)O)O)O)O)O)C(=O)OC6C7C(C(C(O6)CO)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)O |
SMILES (Isomeric) | C1=C(C=C2C(=C1O)OC3=C(C(=C(C(=C3O2)OC4=CC(=CC(=C4O)O)C(=O)O)C(=O)O)C5=C(C(=C(C=C5C(=O)O)O)O)O)O)C(=O)OC6C7C(C(C(O6)CO)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)O |
InChI | InChI=1S/C48H32O31/c49-8-21-37-35(63)40(78-47(72)13-7-17(53)30(58)33(61)24(13)23-12(46(71)77-37)6-16(52)29(57)32(23)60)48(75-21)79-45(70)10-2-18(54)36-20(4-10)74-41-38(73-19-3-9(42(64)65)1-14(50)27(19)55)26(44(68)69)25(34(62)39(41)76-36)22-11(43(66)67)5-15(51)28(56)31(22)59/h1-7,21,35,37,40,48-63H,8H2,(H,64,65)(H,66,67)(H,68,69) |
InChI Key | MZUSVKVKDSKMEX-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H32O31 |
Molecular Weight | 1104.70 g/mol |
Exact Mass | 1104.09275422 g/mol |
Topological Polar Surface Area (TPSA) | 531.00 Ų |
XlogP | 1.50 |
alpha-D-Glucopyranose, cyclic 3,6-(3-(5-carboxy-2,3-dihydroxyphenoxy)-4,4',5,5'.6.6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) cyclic 2,4-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereoisomer |
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 | 98.64% | 91.11% |
CHEMBL3194 | P02766 | Transthyretin | 96.28% | 90.71% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.72% | 99.17% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.61% | 99.23% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.61% | 89.34% |
CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 92.02% | 87.67% |
CHEMBL2581 | P07339 | Cathepsin D | 91.86% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.68% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.17% | 86.33% |
CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 91.12% | 94.42% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.34% | 83.00% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.13% | 99.15% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.89% | 95.50% |
CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 89.58% | 95.71% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.39% | 94.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 88.14% | 94.73% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.13% | 97.21% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.91% | 95.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.36% | 89.00% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.28% | 95.78% |
CHEMBL2535 | P11166 | Glucose transporter | 84.21% | 98.75% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.43% | 96.09% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.63% | 93.00% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.36% | 83.57% |
CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.00% | 96.37% |
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.
Rosa henryi |
Rubus idaeus |
PubChem | 16131110 |
LOTUS | LTS0075542 |
wikiData | Q105176077 |