(1S,2S)-2-(4-((2S,3R,4R)-4-(4-HYDROXY-3-METHOXYBENZYL)-3-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL)-2-METHOXYPHENOXY)-1-(4-HYDROXY-3-METHOXYPHENYL)PROPANE-1,3-DIOL

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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 MWGNJVCCJCKLGJ-MMYMTLEZSA-N
Smiles COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c3ccc(O[C@@H](CO)[C@@H](O)c4ccc(O)c(OC)c4)c(OC)c3)ccc1O
InChI
InChI=1S/C30H36O10/c1-36-25-11-17(4-7-22(25)33)10-20-16-39-30(21(20)14-31)19-6-9-24(27(13-19)38-3)40-28(15-32)29(35)18-5-8-23(34)26(12-18)37-2/h4-9,11-13,20-21,28-35H,10,14-16H2,1-3H3/t20-,21-,28-,29-,30+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H36O10
Molecular Weight 556.6
AlogP 3.04
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 147.3
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 40.0

Cross References

Resources Reference
ChEMBL CHEMBL2268762
PubChem 10962720
CONTENTS