DILLENETIN-3-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 PXSLFSSLVYDTBN-LNNZMUSMSA-N
Smiles COc1ccc(cc1OC)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)c4c(O)cc(O)cc4O2
InChI
InChI=1S/C23H24O12/c1-31-12-4-3-9(5-13(12)32-2)21-22(18(28)16-11(26)6-10(25)7-14(16)33-21)35-23-20(30)19(29)17(27)15(8-24)34-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19+,20-,23+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H24O12
Molecular Weight 492.43
AlogP 0.15
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 184.6
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL2296592
PubChem 76327589
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