CHRYSOERIOL-7-O-NEOHESPERIDOSIDE

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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 LGOQXEQWOCSLEC-CYZBKYQRSA-N
Smiles COc1cc(ccc1O)C2=CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc3O2
InChI
InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-16(41-18(20)7-12)11-3-4-13(30)17(5-11)38-2/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H32O15
Molecular Weight 608.54
AlogP -0.4
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 7.0
Polar Surface Area 234.28
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 43.0

Cross References

Resources Reference
ChEMBL CHEMBL447820
PubChem 44593486
ZINC ZINC49841244
CONTENTS