ARALIASAPONIN IV

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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 OXVYRBXTKPWUPC-ONAHVQKTSA-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]2C1)C(=O)O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O
InChI
InChI=1S/C53H86O22/c1-48(2)14-16-53(47(67)75-45-40(66)37(63)34(60)27(20-55)70-45)17-15-51(6)23(24(53)18-48)8-9-30-50(5)12-11-31(49(3,4)29(50)10-13-52(30,51)7)72-46-42(74-43-38(64)32(58)25(57)22-68-43)41(35(61)28(21-56)71-46)73-44-39(65)36(62)33(59)26(19-54)69-44/h8,24-46,54-66H,9-22H2,1-7H3/t24-,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-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C53H86O22
Molecular Weight 1075.24

Cross References

Resources Reference
ChEMBL CHEMBL2272140
PubChem 76326994
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