CAPSICOSIDE D

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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 JQPXHZSJQFUIOM-BCTREOEMSA-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]8OC[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/C62H104O33/c1-22(20-83-54-46(78)42(74)38(70)31(15-63)86-54)7-12-62(82)23(2)36-30(95-62)14-28-26-6-5-24-13-25(8-10-60(24,3)27(26)9-11-61(28,36)4)85-56-48(80)44(76)50(35(19-67)90-56)91-59-53(52(41(73)34(18-66)89-59)93-55-45(77)37(69)29(68)21-84-55)94-58-49(81)51(40(72)33(17-65)88-58)92-57-47(79)43(75)39(71)32(16-64)87-57/h22-59,63-82H,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?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C62H104O33
Molecular Weight 1377.47

Cross References

Resources Reference
ChEMBL CHEMBL2271374
PubChem 76316013
CONTENTS