22-O-METHYLCAPSICOSIDE G

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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 BJACSFGCYREJOG-OBAOFOJISA-N
Smiles COC1(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]1C)O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H]%10O)[C@H](O)[C@H]7O
InChI
InChI=1S/C64H108O34/c1-23(22-86-56-47(80)43(76)38(71)31(16-65)88-56)8-13-64(85-5)24(2)37-30(98-64)15-29-27-7-6-25-14-26(9-11-62(25,3)28(27)10-12-63(29,37)4)87-57-50(83)46(79)52(36(21-70)93-57)94-61-55(54(42(75)35(20-69)92-61)96-59-49(82)45(78)40(73)33(18-67)90-59)97-60-51(84)53(41(74)34(19-68)91-60)95-58-48(81)44(77)39(72)32(17-66)89-58/h23-61,65-84H,6-22H2,1-5H3/t23-,24+,25+,26+,27-,28+,29+,30+,31-,32-,33-,34-,35-,36-,37+,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49-,50-,51-,52+,53+,54+,55-,56-,57-,58+,59+,60+,61+,62+,63+,64?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C64H108O34
Molecular Weight 1421.52

Cross References

Resources Reference
ChEMBL CHEMBL2271373
PubChem 76323354
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