CATUNAROSIDE

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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 WDXHUBXAQHLOJE-WFWWCDJVSA-N
Smiles CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(=O)O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O
InChI
InChI=1S/C53H86O23/c1-48(2)14-16-53(47(68)76-45-39(66)36(63)33(60)25(19-55)71-45)17-15-51(6)22(30(53)42(48)67)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)73-46-41(75-43-37(64)31(58)23(57)21-69-43)40(34(61)26(20-56)72-46)74-44-38(65)35(62)32(59)24(18-54)70-44/h8,23-46,54-67H,9-21H2,1-7H3/t23-,24-,25-,26-,27+,28-,29+,30-,31+,32-,33-,34-,35+,36+,37-,38-,39-,40+,41-,42+,43+,44+,45+,46+,50+,51-,52-,53+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C53H86O23
Molecular Weight 1091.24

Cross References

Resources Reference
ChEMBL CHEMBL2272142
PubChem 56595480
CONTENTS