[(1R,2R)-2-hydroxy-3-oxo-1-[(10R,11R)-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaen-10-yl]propyl] 3,4,5-trihydroxybenzoate
Internal ID | 16b0fe2d-8f96-484d-8479-9e80e1e7802f |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [(1R,2R)-2-hydroxy-3-oxo-1-[(10R,11R)-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaen-10-yl]propyl] 3,4,5-trihydroxybenzoate |
SMILES (Canonical) | C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)C(C(C=O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O |
SMILES (Isomeric) | C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)[C@@H]([C@H](C=O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O |
InChI | InChI=1S/C41H26O26/c42-5-14(47)33(64-37(58)7-1-10(43)24(49)11(44)2-7)34-15(48)6-63-38(59)8-3-12(45)25(50)27(52)16(8)18-22-20-21-23(41(62)67-35(20)31(56)29(18)54)19(30(55)32(57)36(21)66-40(22)61)17-9(39(60)65-34)4-13(46)26(51)28(17)53/h1-5,14-15,33-34,43-57H,6H2/t14-,15+,33+,34+/m0/s1 |
InChI Key | JSUVCAQGWVUMPD-QXUQJYLISA-N |
Popularity | 0 references in papers |
Molecular Formula | C41H26O26 |
Molecular Weight | 934.60 g/mol |
Exact Mass | 934.07123093 g/mol |
Topological Polar Surface Area (TPSA) | 452.00 Ų |
XlogP | 0.60 |
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 | 99.16% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.92% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 95.72% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.62% | 95.56% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.78% | 89.34% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 92.24% | 91.49% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.49% | 83.00% |
CHEMBL3194 | P02766 | Transthyretin | 89.78% | 90.71% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.11% | 85.14% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.49% | 99.23% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.12% | 94.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 86.55% | 94.73% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.27% | 99.15% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.09% | 86.33% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.04% | 99.17% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.00% | 96.21% |
CHEMBL4208 | P20618 | Proteasome component C5 | 85.00% | 90.00% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.79% | 95.64% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.88% | 95.17% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.77% | 95.89% |
CHEMBL2535 | P11166 | Glucose transporter | 82.09% | 98.75% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.76% | 91.19% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.66% | 94.45% |
CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.68% | 80.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.68% | 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 | 154496182 |
LOTUS | LTS0231134 |
wikiData | Q105134580 |