(2S)-3-(3,4-DIHYDROXYPHENYL)-2-(2,3,4,5-TETRAACETOXY-6-(2-(6-METHOXYNAPHTHALEN-2-YL)PROPANOYLOXY)HEXYLIDENEAMINO)PROPANOIC ACID

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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 NQMNWHYDYODNID-GMLKZDQISA-N
Smiles COc1ccc2cc(ccc2c1)C(C)C(=O)OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)\C=N\[C@@H](Cc3ccc(O)c(O)c3)C(=O)O
InChI
InChI=1S/C37H41NO15/c1-19(25-8-9-27-16-28(48-6)11-10-26(27)15-25)37(47)49-18-33(51-21(3)40)35(53-23(5)42)34(52-22(4)41)32(50-20(2)39)17-38-29(36(45)46)13-24-7-12-30(43)31(44)14-24/h7-12,14-17,19,29,32-35,43-44H,13,18H2,1-6H3,(H,45,46)/b38-17+/t19?,29-,32?,33?,34?,35?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H41NO15
Molecular Weight 739.72
AlogP 3.46
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 22.0
Polar Surface Area 230.84
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 53.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 92.26
Rattus norvegicus
- - - - 41-73

Cross References

Resources Reference
ChEMBL CHEMBL2262332
CONTENTS