[10-(2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,26,28,30,33-tridecaen-11-yl] 3,4,5-trihydroxybenzoate
Internal ID | bf1f777a-d326-4bce-ba04-553c67b1fa4f |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [10-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,26,28,30,33-tridecaen-11-yl] 3,4,5-trihydroxybenzoate |
SMILES (Canonical) | C1C(C(OC(=O)C2=CC(=C(C(=C2C3=CC=C4C5=C6C(=CC=C(C6=CO4)C7=C(C(=C(C=C7C(=O)O1)O)O)O)OC=C35)O)O)O)C8C9C(C1=C(C(=C(C(=C1C(=O)O9)C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O |
SMILES (Isomeric) | C1C(C(OC(=O)C2=CC(=C(C(=C2C3=CC=C4C5=C6C(=CC=C(C6=CO4)C7=C(C(=C(C=C7C(=O)O1)O)O)O)OC=C35)O)O)O)C8C9C(C1=C(C(=C(C(=C1C(=O)O9)C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O |
InChI | InChI=1S/C55H34O28/c56-21-5-13(6-22(57)37(21)61)51(72)80-28-12-79-52(73)16-7-23(58)38(62)41(65)29(16)14-1-3-26-31-19(14)10-77-27-4-2-15(20(11-78-26)32(27)31)30-17(8-24(59)39(63)42(30)66)53(74)81-48(28)50-49-46(70)36-35(55(76)82-49)34(44(68)47(71)45(36)69)33-18(54(75)83-50)9-25(60)40(64)43(33)67/h1-11,28,46,48-50,56-71H,12H2 |
InChI Key | VAOAFCVOANSCBI-UHFFFAOYSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C55H34O28 |
Molecular Weight | 1142.80 g/mol |
Exact Mass | 1142.12366042 g/mol |
Topological Polar Surface Area (TPSA) | 474.00 Ų |
XlogP | 1.50 |
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 | 99.46% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.02% | 91.49% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.35% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 93.70% | 98.95% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.00% | 94.00% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.33% | 83.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.94% | 99.23% |
CHEMBL2535 | P11166 | Glucose transporter | 90.55% | 98.75% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.33% | 99.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.29% | 95.56% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.79% | 99.15% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.17% | 86.33% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.62% | 96.00% |
CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 86.51% | 92.67% |
CHEMBL3194 | P02766 | Transthyretin | 85.52% | 90.71% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.82% | 95.89% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.42% | 95.78% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.34% | 95.17% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.16% | 97.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.71% | 97.09% |
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 | 101219413 |
LOTUS | LTS0167848 |
wikiData | Q105282868 |