(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-BIS(ACETYLOXY)-9-(2,3-DIHYDROXYPROPOXY)-1,11-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-3-PHENYL-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-10,14,17,17-TETRAMETHYL-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE

/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 HQWUXVBYISXWIJ-FSYQQGFESA-N
Smiles CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)OCC(O)CO
InChI
InChI=1S/C50H59NO16/c1-27-34(65-46(60)39(56)38(30-16-10-7-11-17-30)51-44(58)31-18-12-8-13-19-31)23-50(61)43(66-45(59)32-20-14-9-15-21-32)41-48(6,42(57)40(64-28(2)53)37(27)47(50,4)5)35(62-25-33(55)24-52)22-36-49(41,26-63-36)67-29(3)54/h7-21,33-36,38-43,52,55-57,61H,22-26H2,1-6H3,(H,51,58)/t33?,34-,35-,36+,38-,39+,40+,41-,42-,43-,48+,49-,50+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C50H59NO16
Molecular Weight 930.0
AlogP 2.13
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 18.0
Polar Surface Area 253.9
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 67.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
2018366363.68 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL264114
PubChem 9988392
CONTENTS