5,7-DIHYDROXY-3-METHOXY-6-C-METHYLFLAVONE 8,4'-DI-O-BETA-D-GLUCOPYRANOSIDE

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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 IMPLZIZVOPEGNS-ZPOJWXRKSA-N
Smiles COC1=C(Oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(C)c(O)c2C1=O)c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4
InChI
InChI=1S/C29H34O17/c1-9-15(32)14-19(36)26(41-2)24(10-3-5-11(6-4-10)42-28-22(39)20(37)17(34)12(7-30)43-28)45-25(14)27(16(9)33)46-29-23(40)21(38)18(35)13(8-31)44-29/h3-6,12-13,17-18,20-23,28-35,37-40H,7-8H2,1-2H3/t12-,13-,17-,18-,20+,21+,22-,23-,28-,29+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H34O17
Molecular Weight 654.57
AlogP -1.52
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 8.0
Polar Surface Area 274.74
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 46.0

Cross References

Resources Reference
ChEMBL CHEMBL2253068
PubChem 71489594
CONTENTS