21-O-TIGLOYLTHEASAPOGENOL-E-3-O-BETA-DGALACTOPYRANOSYL(1-2)BETA-D-XYLOPYRANOSYL(1-2)-ALPHA-LARABINOPYRANOSYL(1-3)-BETA-D-GLUCOPYRANOSIDURONIC ACID

/static/temp/default.svg Search structure
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 DXUDSUOEJDAPMD-IRTPQDLUSA-N
Smiles C\C=C(/C)\O[C@H]1[C@H](CO)[C@]2(C)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]6O[C@]9(C)O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)C(=O)O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C
InChI
InChI=1S/C58H92O24/c1-11-25(2)76-47-28(20-59)57(9)27(18-52(47,3)4)26-12-13-33-53(5)16-15-35(54(6,24-61)32(53)14-17-55(33,7)56(26,8)19-34(57)64)77-51-45(82-58(10)46(71)39(68)38(67)31(21-60)81-58)42(41(70)43(79-51)48(72)73)78-50-44(37(66)30(63)23-75-50)80-49-40(69)36(65)29(62)22-74-49/h11-12,24,27-47,49-51,59-60,62-71H,13-23H2,1-10H3,(H,72,73)/b25-11+/t27-,28-,29+,30-,31+,32+,33+,34+,35?,36-,37-,38-,39-,40+,41-,42-,43-,44+,45+,46+,47-,49-,50-,51+,53-,54-,55+,56+,57+,58-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C58H92O24
Molecular Weight 1173.34

Cross References

Resources Reference
ChEMBL CHEMBL2299383
PubChem 76309721
CONTENTS