[5,6,7,8,11,12,13,14-Octahydroxy-3,16-dioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4(9),5,7,10(15),11,13-hexaen-23-yl] 3,4,5-trihydroxybenzoate
Internal ID | 3c6d25f0-7ef4-46f3-a8c5-df63e8adfeac |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [5,6,7,8,11,12,13,14-octahydroxy-3,16-dioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4(9),5,7,10(15),11,13-hexaen-23-yl] 3,4,5-trihydroxybenzoate |
SMILES (Canonical) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=C(C6=C(C(=C(C(=C6O)O)O)O)C(=O)O1)C(=C(C(=C5O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O |
SMILES (Isomeric) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=C(C6=C(C(=C(C(=C6O)O)O)O)C(=O)O1)C(=C(C(=C5O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O |
InChI | InChI=1S/C41H30O28/c42-11-1-8(2-12(43)22(11)48)36(59)66-33-17-7-64-39(62)20-18(25(51)29(55)31(57)27(20)53)19-21(28(54)32(58)30(56)26(19)52)40(63)67-34(33)35(68-37(60)9-3-13(44)23(49)14(45)4-9)41(65-17)69-38(61)10-5-15(46)24(50)16(47)6-10/h1-6,17,33-35,41-58H,7H2 |
InChI Key | INAAWUYFPBBBCN-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C41H30O28 |
Molecular Weight | 970.70 g/mol |
Exact Mass | 970.09236030 g/mol |
Topological Polar Surface Area (TPSA) | 485.00 Ų |
XlogP | 2.80 |
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 | 99.45% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 96.24% | 91.49% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.68% | 83.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.35% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.93% | 89.00% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.15% | 95.64% |
CHEMBL2581 | P07339 | Cathepsin D | 89.07% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.16% | 99.17% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.05% | 99.23% |
CHEMBL4208 | P20618 | Proteasome component C5 | 88.05% | 90.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 85.67% | 94.73% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.39% | 94.00% |
CHEMBL3194 | P02766 | Transthyretin | 84.31% | 90.71% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.17% | 95.56% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.15% | 96.00% |
CHEMBL4530 | P00488 | Coagulation factor XIII | 81.93% | 96.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.70% | 97.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.20% | 95.89% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.01% | 99.15% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.43% | 95.17% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.19% | 96.09% |
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.
Punica granatum |
PubChem | 162857440 |
LOTUS | LTS0188324 |
wikiData | Q105116041 |