[(1S,2R,3'S,4S,4'S,5S,7R,9R,12R,13S,31R,33R,34R,43S,44S)-1,2,3',4',18,19,20,23,24,25,39,40,44-tridecahydroxy-10,15,28,36-tetraoxospiro[3,6,11,14,29,32,35,45-octaoxaundecacyclo[39.3.1.02,7.05,9.07,44.09,43.012,31.013,34.016,21.022,27.037,42]pentatetraconta-16,18,20,22,24,26,37,39,41-nonaene-4,2'-oxolane]-33-yl] 3,4,5-trihydroxybenzoate
Internal ID | 319b9d97-56be-4a44-a378-e0ee694a9b31 |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [(1S,2R,3'S,4S,4'S,5S,7R,9R,12R,13S,31R,33R,34R,43S,44S)-1,2,3',4',18,19,20,23,24,25,39,40,44-tridecahydroxy-10,15,28,36-tetraoxospiro[3,6,11,14,29,32,35,45-octaoxaundecacyclo[39.3.1.02,7.05,9.07,44.09,43.012,31.013,34.016,21.022,27.037,42]pentatetraconta-16,18,20,22,24,26,37,39,41-nonaene-4,2'-oxolane]-33-yl] 3,4,5-trihydroxybenzoate |
SMILES (Canonical) | C1C(C(C2(O1)C3C45CC6(O3)C7(C4C8=C(C(=C(C=C8C(=O)OC9C1C(C(COC(=O)C3=CC(=C(C(=C3C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)OC9OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)OC7(C6(O2)O)O)O)O)O |
SMILES (Isomeric) | C1[C@@H]([C@@H]([C@@]2(O1)[C@@H]3[C@@]45C[C@@]6(O3)[C@]7([C@H]4C8=C(C(=C(C=C8C(=O)O[C@@H]9[C@@H]1[C@@H]([C@@H](COC(=O)C3=CC(=C(C(=C3C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)O[C@@H]9OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)O[C@@]7([C@@]6(O2)O)O)O)O)O |
InChI | InChI=1S/C47H36O31/c48-13-1-9(2-14(49)23(13)54)35(61)75-39-32-31-29(19(71-39)7-69-36(62)10-3-15(50)24(55)27(58)20(10)21-11(37(63)72-31)4-16(51)25(56)28(21)59)74-41(65)42-8-43-45(66)33(42)22-12(38(64)73-32)5-17(52)26(57)30(22)76-47(45,68)46(43,67)78-44(40(42)77-43)34(60)18(53)6-70-44/h1-5,18-19,29,31-34,39-40,48-60,66-68H,6-8H2/t18-,19+,29+,31-,32+,33-,34-,39+,40-,42+,43+,44-,45-,46+,47-/m0/s1 |
InChI Key | KPCDAXWKXZQJKU-FYOPXKPTSA-N |
Popularity | 0 references in papers |
Molecular Formula | C47H36O31 |
Molecular Weight | 1096.80 g/mol |
Exact Mass | 1096.12405435 g/mol |
Topological Polar Surface Area (TPSA) | 501.00 Ų |
XlogP | -3.20 |
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 | 99.60% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 97.15% | 91.49% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.58% | 89.00% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.62% | 95.17% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.89% | 91.19% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.78% | 94.00% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.73% | 83.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.61% | 92.94% |
CHEMBL2581 | P07339 | Cathepsin D | 90.57% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.63% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.14% | 95.56% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.73% | 99.23% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.13% | 96.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.91% | 95.89% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.36% | 96.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.14% | 96.61% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.13% | 97.09% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.35% | 96.38% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.14% | 91.71% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.91% | 93.03% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.90% | 99.15% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.86% | 97.28% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.78% | 97.14% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.50% | 92.50% |
CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.29% | 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.
Phyllanthus emblica |
PubChem | 162822963 |
LOTUS | LTS0062738 |
wikiData | Q105144103 |