2-BENZYLOXY-1-HYDROXY-10,14,17,17-TETRAMETHYL-4,9,11,12-TETRA(METHYLCARBONYLOXY)-6-OXATETRACYCLO[11.3.1.03,10.04,7]HEPTADEC-13-EN-15-YL 3-BENZYLAMINO-2-HYDROXY-3-PHENYLPROPANOATE

/static/temp/default.svg Search structure
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 TZTBGPMYVAUKNT-GBFWYFJSSA-N
Smiles CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@]13C)C5(C)C)C
InChI
InChI=1S/C51H57NO16/c1-27-35(66-47(60)40(57)39(32-18-12-9-13-19-32)52-45(58)33-20-14-10-15-21-33)25-51(61)44(67-46(59)34-22-16-11-17-23-34)42-49(8,36(63-28(2)53)24-37-50(42,26-62-37)68-31(5)56)43(65-30(4)55)41(64-29(3)54)38(27)48(51,6)7/h9-23,35-37,39-44,57,61H,24-26H2,1-8H3,(H,52,58)/t35-,36-,37+,39-,40+,41+,42-,43-,44-,49+,50-,51+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C51H57NO16
Molecular Weight 940.0
AlogP 3.53
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 18.0
Polar Surface Area 236.58
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 68.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
909913272.63 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL437346
PubChem 10396077
CONTENTS