CAPSICOSIDE F

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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 OAQWRGQBUZDMMO-WEFRZZFOSA-N
Smiles C[C@H](CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H]9O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O1)CO[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O
InChI
InChI=1S/C63H104O34/c1-21(20-85-56-47(80)43(76)38(71)31(14-64)88-56)5-8-28-22(2)37-30(86-28)12-26-24-7-6-23-11-29(27(70)13-63(23,4)25(24)9-10-62(26,37)3)87-57-50(83)46(79)52(36(19-69)93-57)94-61-55(54(42(75)35(18-68)92-61)96-59-49(82)45(78)40(73)33(16-66)90-59)97-60-51(84)53(41(74)34(17-67)91-60)95-58-48(81)44(77)39(72)32(15-65)89-58/h21,23-27,29-61,64-84H,5-20H2,1-4H3/t21-,23+,24-,25+,26+,27-,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+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C63H104O34
Molecular Weight 1405.48

Cross References

Resources Reference
ChEMBL CHEMBL2271379
PubChem 76316015
CONTENTS