SIMMONDSIN 2'-FERULATE

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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 GWXJMPVVJCHQIB-IPYUFBMVSA-N
Smiles CO[C@H]1C[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2OC(=O)\C=C/c3ccc(O)c(OC)c3)\C(=C/C#N)\[C@H](O)[C@H]1OC
InChI
InChI=1S/C26H33NO12/c1-34-17-10-13(4-6-15(17)29)5-7-20(30)39-25-23(33)22(32)19(12-28)38-26(25)37-16-11-18(35-2)24(36-3)21(31)14(16)8-9-27/h4-8,10,16,18-19,21-26,28-29,31-33H,11-12H2,1-3H3/b7-5-,14-8+/t16-,18+,19+,21+,22+,23-,24+,25+,26+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H33NO12
Molecular Weight 551.54
AlogP -0.35
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 10.0
Polar Surface Area 197.39
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2268555
PubChem 76319555
CONTENTS