[(1R,3'R,4R,5S,23R,25S,26R,39S,41R)-3',4',10,11,12,15,16,17,31,32,35,36,41-tridecahydroxy-2,7,20,28-tetraoxospiro[3,6,21,24,27,34,37,40-octaoxadecacyclo[27.13.2.01,38.04,23.05,26.08,13.014,19.033,44.035,41.036,43]tetratetraconta-8,10,12,14,16,18,29,31,33(44)-nonaene-39,2'-oxolane]-25-yl] 3,4,5-trihydroxybenzoate
Internal ID | ef3e2037-a6b5-4271-aa98-071b18f62889 |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [(1R,3'R,4R,5S,23R,25S,26R,39S,41R)-3',4',10,11,12,15,16,17,31,32,35,36,41-tridecahydroxy-2,7,20,28-tetraoxospiro[3,6,21,24,27,34,37,40-octaoxadecacyclo[27.13.2.01,38.04,23.05,26.08,13.014,19.033,44.035,41.036,43]tetratetraconta-8,10,12,14,16,18,29,31,33(44)-nonaene-39,2'-oxolane]-25-yl] 3,4,5-trihydroxybenzoate |
SMILES (Canonical) | C1C(C(C2(O1)C3C45CC(O2)(C6(C(C4C7=C(O6)C(=C(C=C7C(=O)OC8C9C(C(COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O9)O)O)O)O)O)O)OC8OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)(O3)O)O)O)O)O |
SMILES (Isomeric) | C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7[C@@]8(C[C@@]9(C(C7(OC8[C@@]2(O9)[C@@H](C(CO2)O)O)O)(O6)O)O)C(=O)O3)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
InChI | InChI=1S/C46H36O31/c47-13-1-9(2-14(48)23(13)53)35(60)74-39-32-31-29(19(70-39)7-68-36(61)10-3-15(49)24(54)27(57)20(10)21-11(37(62)71-31)4-16(50)25(55)28(21)58)73-41(64)42-8-43(65)46(67)45(66,76-40(42)44(77-43)34(59)18(52)6-69-44)33(42)22-12(38(63)72-32)5-17(51)26(56)30(22)75-46/h1-5,18-19,29,31-34,39-40,47-59,65-67H,6-8H2/t18?,19-,29-,31+,32-,33?,34-,39+,40?,42-,43-,44+,45?,46?/m1/s1 |
InChI Key | KCGMOSICDALEEK-WXKIHVIWSA-N |
Popularity | 0 references in papers |
Molecular Formula | C46H36O31 |
Molecular Weight | 1084.80 g/mol |
Exact Mass | 1084.12405435 g/mol |
Topological Polar Surface Area (TPSA) | 501.00 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 | 99.56% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.06% | 89.00% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.75% | 95.17% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 92.67% | 91.49% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.45% | 94.00% |
CHEMBL2581 | P07339 | Cathepsin D | 92.34% | 98.95% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.85% | 91.19% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.24% | 83.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.59% | 86.33% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.39% | 92.94% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.25% | 97.21% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.69% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.48% | 97.09% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.76% | 97.28% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.62% | 96.00% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.54% | 99.15% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.48% | 96.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.33% | 99.23% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.58% | 96.95% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.12% | 97.14% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.44% | 91.71% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.97% | 95.89% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.45% | 92.50% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.27% | 93.03% |
CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.49% | 80.33% |
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.
Caryocar villosum |
Euphorbia jolkinii |
Euphorbia watanabei |
Phyllanthus emblica |
Phyllanthus flexuosus |
PubChem | 6325866 |
LOTUS | LTS0083693 |
wikiData | Q105138725 |