4'-METHOXYKAEMPFEROL 3-O-[ALPHA-L-RHAMNOPYRANOSYL-(1->3)-(2-O-E-P-COUMAROYL)]BETA-D-GLUCOPYRANOSIDE-7-O-(4-O-E-P-COUMAROYL)ALPHA-L-RHAMNOPYRANOSIDE

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key FZVABZZFBZABBP-XAGLQMQWSA-N
Smiles COc1ccc(cc1)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3OC(=O)\C=C\c5ccc(O)cc5)C(=O)c6c(O)cc(O[C@@H]7O[C@@H](C)[C@H](OC(=O)\C=C\c8ccc(O)cc8)[C@@H](O)[C@H]7O)cc6O2
InChI
InChI=1S/C52H54O23/c1-23-38(59)41(62)43(64)51(67-23)74-47-39(60)34(22-53)71-52(49(47)73-36(58)19-9-26-6-14-29(55)15-7-26)75-48-40(61)37-32(56)20-31(21-33(37)70-46(48)27-10-16-30(66-3)17-11-27)69-50-44(65)42(63)45(24(2)68-50)72-35(57)18-8-25-4-12-28(54)13-5-25/h4-21,23-24,34,38-39,41-45,47,49-56,59-60,62-65H,22H2,1-3H3/b18-8+,19-9+/t23-,24-,34+,38-,39+,41+,42-,43+,44+,45-,47-,49+,50-,51-,52-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C52H54O23
Molecular Weight 1046.97

Cross References

Resources Reference
ChEMBL CHEMBL2282027
PubChem 72722254
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