KAEMPFEROL-7-O-RHAMNOSYL-SOPHOROSIDE

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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 MZOCXEXVDZYXNI-DBNSYESJSA-N
Smiles C[C@H]1O[C@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C(=C(Oc4c3)c5ccc(O)cc5)O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChI
InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)31(48-10)47-9-17-21(39)25(43)30(53-32-28(46)24(42)20(38)16(8-34)51-32)33(52-17)49-13-6-14(36)18-15(7-13)50-29(26(44)22(18)40)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-25,27-28,30-39,41-46H,8-9H2,1H3/t10-,16-,17-,19-,20-,21-,23+,24+,25+,27+,28-,30-,31+,32+,33-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H40O20
Molecular Weight 756.66
AlogP -2.66
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 9.0
Polar Surface Area 324.44
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 53.0

Cross References

Resources Reference
ChEMBL CHEMBL2262396
PubChem 76333909
CONTENTS