16,28-DI-O-ACETYL-21-O-ANGELOYLTHEASAPOGENOL E 3-O-BETA-D-GALACTOPYRANOSYL(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 JOTYENDALIOXME-PRILPNDQSA-N
Smiles C\C=C(\C)/O[C@H]1[C@H](O)[C@]2(CO)[C@@H](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)OC(=O)C
InChI
InChI=1S/C59H92O26/c1-11-25(2)78-48-47(73)59(24-62)28(18-53(48,4)5)27-12-13-33-54(6)16-15-34(55(7,23-61)32(54)14-17-56(33,8)57(27,9)19-35(59)79-26(3)63)80-52-45(85-58(10)46(72)39(69)38(68)31(20-60)84-58)42(41(71)43(82-52)49(74)75)81-51-44(37(67)30(65)22-77-51)83-50-40(70)36(66)29(64)21-76-50/h11-12,23,28-48,50-52,60,62,64-73H,13-22,24H2,1-10H3,(H,74,75)/b25-11-/t28-,29+,30-,31+,32+,33+,34?,35+,36-,37-,38-,39-,40+,41-,42-,43-,44+,45+,46+,47-,48-,50-,51-,52+,54-,55-,56+,57+,58-,59-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C59H92O26
Molecular Weight 1217.35

Cross References

Resources Reference
ChEMBL CHEMBL2299384
PubChem 76316913
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