CYANIDIN-3-GLUCOSYLRUTINOSIDE

/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 WCIJLMKDIDJEGG-GCWMAPJNSA-N
Smiles [Cl-].C[C@@H]1O[C@@H](OC[C@H]2OC(OC[C@H]3OC(Oc4cc5c(O)cc(O)cc5[o+]c4c6ccc(O)c(O)c6)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI
InChI=1S/C33H40O20.ClH/c1-10-21(38)24(41)27(44)31(49-10)47-8-19-22(39)25(42)28(45)32(52-19)48-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-15(36)5-12(34)6-17(13)50-30(18)11-2-3-14(35)16(37)4-11;/h2-7,10,19-29,31-33,38-46H,8-9H2,1H3,(H3-,34,35,36,37);1H/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32?,33?;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H41ClO20
Molecular Weight 793.12
AlogP -1.5
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 13.0
Number of Rotational Bond 9.0
Polar Surface Area 329.67
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 53.0

Cross References

Resources Reference
ChEMBL CHEMBL2259641
PubChem 76322875
CONTENTS