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

/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 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
Assay Description Organism Bioactivity Reference
Antioxidant activity assessed as trolox equivalent of ABTS radical scavenging activity at 15 min None 1.45 mMequiv/mg
Antioxidant activity assessed as trolox equivalent of ABTS radical scavenging activity at 20 min None 1.58 mMequiv/mg
Antioxidant activity assessed as trolox equivalent of ABTS radical scavenging activity at 5 min None 1.19 mMequiv/mg
Antioxidant activity assessed as trolox equivalent of ABTS radical scavenging activity at 10 min None 1.33 mMequiv/mg
Antioxidant activity assessed as inhibition of DPPH radical formation measured at 30 min relative to trolox None 251.1 ug.mL-1
Antioxidant activity assessed as inhibition of DPPH radical formation at 1 mg/ml measured at 30 min relative to trolox None 64.4 %
Antioxidant activity assessed as inhibition of ABTS radical formation at 0.06 mg/ml measured at 20 min relative to trolox None 29.9 %
Antioxidant activity assessed as inhibition of ABTS radical formation at 0.03 mg/ml measured at 20 min relative to trolox None 23.3 %
Antioxidant activity assessed as inhibition of ABTS radical formation at 0.25 mg/ml measured at 20 min relative to trolox None 47.8 %
Antioxidant activity assessed as inhibition of ABTS radical formation at 0.12 mg/ml measured at 20 min relative to trolox None 35.7 %
Antioxidant activity assessed as inhibition of ABTS radical formation at 1 mg/ml measured at 20 min relative to trolox None 65.5 %
Antioxidant activity assessed as inhibition of ABTS radical formation at 0.5 mg/ml measured at 20 min relative to trolox None 66.6 %
Antioxidant activity assessed as inhibition of ABTS radical formation at 0.03 mg/ml measured at 15 min relative to trolox None 18.9 %
Antioxidant activity assessed as inhibition of ABTS radical formation at 0.12 mg/ml measured at 15 min relative to trolox None 30.9 %
Antioxidant activity assessed as inhibition of ABTS radical formation at 0.06 mg/ml measured at 15 min relative to trolox None 24.6 %
Antioxidant activity assessed as inhibition of ABTS radical formation at 0.25 mg/ml measured at 15 min relative to trolox None 41.6 %
Antioxidant activity assessed as inhibition of ABTS radical formation at 1 mg/ml measured at 15 min relative to trolox None 60.1 %
Antioxidant activity assessed as inhibition of ABTS radical formation at 0.5 mg/ml measured at 15 min relative to trolox None 60.9 %
Antioxidant activity assessed as inhibition of ABTS radical formation at 0.03 mg/ml measured at 10 min relative to trolox None 15.3 %
Antioxidant activity assessed as inhibition of ABTS radical formation at 0.06 mg/ml measured at 10 min relative to trolox None 20.8 %
Antioxidant activity assessed as inhibition of ABTS radical formation at 0.12 mg/ml measured at 10 min relative to trolox None 27.2 %
Antioxidant activity assessed as inhibition of ABTS radical formation at 0.25 mg/ml measured at 10 min relative to trolox None 37.8 %
Antioxidant activity assessed as inhibition of ABTS radical formation at 0.5 mg/ml measured at 10 min relative to trolox None 55.5 %
Antioxidant activity assessed as inhibition of ABTS radical formation at 1 mg/ml measured at 10 min relative to trolox None 55.3 %
Antioxidant activity assessed as inhibition of ABTS radical formation at 0.03 mg/ml measured at 5 min relative to trolox None 13.2 %
Antioxidant activity assessed as inhibition of ABTS radical formation at 0.06 mg/ml measured at 5 min relative to trolox None 18.0 %
Antioxidant activity assessed as inhibition of ABTS radical formation at 0.12 mg/ml measured at 5 min relative to trolox None 23.8 %
Antioxidant activity assessed as inhibition of ABTS radical formation at 0.25 mg/ml measured at 5 min relative to trolox None 31.9 %
Antioxidant activity assessed as inhibition of ABTS radical formation at 0.5 mg/ml measured at 5 min relative to trolox None 48.5 %
Antioxidant activity assessed as inhibition of ABTS radical formation at 1 mg/ml measured at 5 min relative to trolox None 49.4 %

Cross References

Resources Reference
ChEMBL CHEMBL2332109
PubChem 10031185
CONTENTS