SID515166

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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 WMVHMLVSAGPALS-MHHARFCSSA-N
Smiles CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cocc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C
InChI
InChI=1S/C45H49NO15/c1-23-29(59-41(54)34(50)33(26-13-9-7-10-14-26)46-39(52)27-15-11-8-12-16-27)20-45(55)38(60-40(53)28-17-18-56-21-28)36-43(6,30(49)19-31-44(36,22-57-31)61-25(3)48)37(51)35(58-24(2)47)32(23)42(45,4)5/h7-18,21,29-31,33-36,38,49-50,55H,19-20,22H2,1-6H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H49NO15
Molecular Weight 843.87
AlogP 2.16
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 14.0
Polar Surface Area 234.43
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 61.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
2098939883.62 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL1978531
PubChem 384061
CONTENTS