CYNAURICUOSIDE A

/static/temp/default.svg Search structure
Synonyms
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 PQKKKNBCAVRSLP-FCTLULCYSA-N
Smiles CO[C@H]1C[C@H](COC[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC)O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](OC(=O)\C=C\c6ccccc6)[C@]7(C)[C@@](O)(CC[C@]7(O)[C@]5(O)CC=C4C3)C(=O)C)O[C@@H](C)[C@H]1COC[C@H]8C[C@H](OC)[C@H](COC[C@H]9C[C@@H](OC)[C@@H](O[C@H]%10O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]%10O)[C@H](C)O9)[C@@H](C)O8
InChI
InChI=1S/C70H108O24/c1-38-49(35-84-32-46-26-53(81-9)50(39(2)87-46)36-86-34-48-28-55(83-11)64(41(4)89-48)94-65-63(76)62(75)61(74)56(31-71)92-65)52(80-8)27-47(88-38)33-85-37-51-40(3)90-60(29-54(51)82-10)91-45-20-21-66(6)44(25-45)19-22-69(78)57(66)30-58(93-59(73)18-17-43-15-13-12-14-16-43)67(7)68(77,42(5)72)23-24-70(67,69)79/h12-19,38-41,45-58,60-65,71,74-79H,20-37H2,1-11H3/b18-17+/t38-,39+,40+,41-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55+,56-,57+,58+,60-,61-,62+,63-,64-,65+,66-,67+,68+,69-,70+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C70H108O24
Molecular Weight 1333.59

Cross References

Resources Reference
ChEMBL CHEMBL503873
PubChem 44566384
CONTENTS