Bis[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] 3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate
Internal ID | e325c096-8ced-4c74-a47e-2d1450096b91 |
Taxonomy | Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides |
IUPAC Name | bis[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] 3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate |
SMILES (Canonical) | C1=CC(=CC=C1C2C(C(C2C(=O)OCC3C(C(C(C(O3)OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O)O)C(=O)OCC7C(C(C(C(O7)OC8=CC(=C9C(=C8)OC(=CC9=O)C1=CC=C(C=C1)O)O)O)O)O)C1=CC=C(C=C1)O)O |
SMILES (Isomeric) | C1=CC(=CC=C1C2C(C(C2C(=O)OCC3C(C(C(C(O3)OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O)O)C(=O)OCC7C(C(C(C(O7)OC8=CC(=C9C(=C8)OC(=CC9=O)C1=CC=C(C=C1)O)O)O)O)O)C1=CC=C(C=C1)O)O |
InChI | InChI=1S/C60H52O24/c61-29-9-1-25(2-10-29)39-21-37(67)47-35(65)17-33(19-41(47)81-39)79-59-55(73)53(71)51(69)43(83-59)23-77-57(75)49-45(27-5-13-31(63)14-6-27)46(28-7-15-32(64)16-8-28)50(49)58(76)78-24-44-52(70)54(72)56(74)60(84-44)80-34-18-36(66)48-38(68)22-40(82-42(48)20-34)26-3-11-30(62)12-4-26/h1-22,43-46,49-56,59-66,69-74H,23-24H2 |
InChI Key | VLKZMOAGAREVTL-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C60H52O24 |
Molecular Weight | 1157.00 g/mol |
Exact Mass | 1156.28485252 g/mol |
Topological Polar Surface Area (TPSA) | 385.00 Ų |
XlogP | 4.00 |
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 | 99.34% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.47% | 89.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.72% | 94.00% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.05% | 99.15% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 93.95% | 95.64% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.67% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.58% | 97.09% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 92.43% | 91.49% |
CHEMBL2581 | P07339 | Cathepsin D | 91.84% | 98.95% |
CHEMBL3194 | P02766 | Transthyretin | 91.51% | 90.71% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 89.57% | 95.78% |
CHEMBL3401 | O75469 | Pregnane X receptor | 89.16% | 94.73% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.15% | 86.33% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.17% | 86.92% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.26% | 90.71% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.95% | 96.21% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.08% | 85.14% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.82% | 95.89% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.26% | 96.09% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.02% | 96.95% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.93% | 97.28% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.47% | 99.17% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.55% | 92.50% |
CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.24% | 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.
Stachys aegyptiaca |
Stachys byzantina |
PubChem | 163013892 |
LOTUS | LTS0078358 |
wikiData | Q105288476 |