[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] 3,4,5-trihydroxybenzoate
Internal ID | b978b067-55ff-4dd5-9516-7b5961101cb6 |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [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] 3,4,5-trihydroxybenzoate |
SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C(=O)OC2C3C(C(C(O2)CO)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)O |
SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C(=O)OC2C3C(C(C(O2)CO)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)O |
InChI | InChI=1S/C27H22O18/c28-5-13-22-21(38)23(27(42-13)45-24(39)6-1-9(29)16(33)10(30)2-6)44-26(41)8-4-12(32)18(35)20(37)15(8)14-7(25(40)43-22)3-11(31)17(34)19(14)36/h1-4,13,21-23,27-38H,5H2 |
InChI Key | NJXCTOMVEYVVGG-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C27H22O18 |
Molecular Weight | 634.50 g/mol |
Exact Mass | 634.08061385 g/mol |
Topological Polar Surface Area (TPSA) | 311.00 Ų |
XlogP | 0.10 |
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 | 99.40% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 91.10% | 98.95% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.79% | 94.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.46% | 89.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.35% | 86.92% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.17% | 99.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.03% | 86.33% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.48% | 83.00% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.19% | 95.64% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.91% | 89.34% |
CHEMBL3401 | O75469 | Pregnane X receptor | 87.69% | 94.73% |
CHEMBL3194 | P02766 | Transthyretin | 87.22% | 90.71% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 86.14% | 91.49% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.32% | 95.56% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.38% | 99.23% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.26% | 99.15% |
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.
Phyllanthus emblica |
PubChem | 85324434 |
LOTUS | LTS0151210 |
wikiData | Q105180358 |