(+)-3A-O-(BETA-D-GLUCOPYRANOSYL)LYONIRESINOL

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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 PQQRNPDHSJDAGV-UGJKOEBBSA-N
Smiles COc1cc(cc(OC)c1O)[C@H]2[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](CO)Cc4cc(OC)c(O)c(OC)c24
InChI
InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15-,19-,20+,23-,25+,26-,28-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H38O13
Molecular Weight 582.59
AlogP 0.52
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 10.0
Polar Surface Area 196.98
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2332109
PubChem 10031185
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