(E/Z)-3-O-BETA-D-GLUCOPYRANOSYL-28-O-(ALPHA-L-ARABINOPYRANOSYL-(1->3)-BETA-D-XYLOPYRANOSYL-(1->4)[BETA-D-APIOFURANOSYL-(1->3)]-ALPHA-L-RHAMNOPYRANOSYL-(1->2)-[4-O-(4-METHOXYCINNAMOYL-BETA-D-FUCOPYRANOSYL)])-MEDICAGENIC 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 MJLVFEURYSNVKA-IYONBMFGSA-N
Smiles COc1ccc(\C=C\C(=O)O[C@H]2[C@@H](C)O[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C5=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@](C)([C@@H]7CC[C@@]6(C)[C@]5(C)CC4)C(=O)O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O[C@@H]%10OC[C@@H](O)[C@H](O[C@@H]%11OC[C@H](O)[C@H](O)[C@H]%11O)[C@H]%10O)[C@@H](O[C@@H]%12OC[C@](O)(CO)[C@H]%12O)[C@H]9O)[C@H]2O)cc1
InChI
InChI=1S/C73H108O33/c1-31-52(100-43(79)17-12-33-10-13-34(93-9)14-11-33)49(85)56(104-62-51(87)55(103-64-57(88)73(92,29-75)30-96-64)53(32(2)97-62)101-60-50(86)54(39(78)28-95-60)102-59-47(83)44(80)38(77)27-94-59)63(98-31)106-66(91)72-22-20-67(3,4)24-36(72)35-15-16-41-68(5)25-37(76)58(105-61-48(84)46(82)45(81)40(26-74)99-61)71(8,65(89)90)42(68)18-19-70(41,7)69(35,6)21-23-72/h10-15,17,31-32,36-42,44-64,74-78,80-88,92H,16,18-30H2,1-9H3,(H,89,90)/t31-,32+,36+,37+,38+,39-,40-,41-,42-,44+,45-,46+,47-,48-,49+,50-,51-,52+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64+,68-,69-,70-,71+,72+,73-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C73H108O33
Molecular Weight 1513.62

Cross References

Resources Reference
ChEMBL CHEMBL2230066
CONTENTS