CAPSICOSIDE G

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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 AKJDKTDYXQFGLE-ZCFGNOHQSA-N
Smiles C[C@H](CCC1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)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)CO[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O
InChI
InChI=1S/C63H106O34/c1-22(21-85-55-46(79)42(75)37(70)30(15-64)87-55)7-12-63(84)23(2)36-29(97-63)14-28-26-6-5-24-13-25(8-10-61(24,3)27(26)9-11-62(28,36)4)86-56-49(82)45(78)51(35(20-69)92-56)93-60-54(53(41(74)34(19-68)91-60)95-58-48(81)44(77)39(72)32(17-66)89-58)96-59-50(83)52(40(73)33(18-67)90-59)94-57-47(80)43(76)38(71)31(16-65)88-57/h22-60,64-84H,5-21H2,1-4H3/t22-,23+,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?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C63H106O34
Molecular Weight 1407.5

Cross References

Resources Reference
ChEMBL CHEMBL2271372
PubChem 11115917
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