OLEUROPEIN

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
UNII 2O4553545L
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 RFWGABANNQMHMZ-ZCHJGGQASA-N
Smiles COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C\C)\[C@@H]1CC(=O)OCCc3ccc(O)c(O)c3
InChI
InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H32O13
Molecular Weight 540.51
AlogP 0.17
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 11.0
Polar Surface Area 201.67
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL1911053
FDA SRS 2O4553545L
PubChem 5281544
SureChEMBL SCHEMBL4306969
ZINC ZINC04098348
CONTENTS