(3S,4S,5S,6R)-2-(2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-CHROMEN-3-YLOXY)-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-3,4,5-TRIOL

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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 ZDQHCVFHPTWFMA-REPAQJBLSA-N
Smiles OC[C@H]1OC(OC2=C(Oc3cc(O)cc(O)c3C2)c4ccc(O)c(O)c4)[C@@H](O)[C@@H](O)[C@@H]1O
InChI
InChI=1S/C21H22O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-5,16-19,21-29H,6-7H2/t16-,17-,18+,19+,21?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H22O11
Molecular Weight 450.39
AlogP 0.14
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 4.0
Polar Surface Area 189.52
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2235442
PubChem 76315199
CONTENTS