(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(ACETYLOXY)-15-{[(2R,3S)-3-{[(TERT-BUTOXY)CARBONYL]AMINO}-3-(4-FORMYLPHENYL)-2-HYDROXYPROPANOYL]OXY}-1,9,12-TRIHYDROXY-10,14,17,17-TETRAMETHYL-11-OXO-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 YPPVYQKSVDBDTJ-BGKJQISDSA-N
Smiles CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccc(C=O)cc6)C(=C([C@@H](O)C3=O)C5(C)C)C
InChI
InChI=1S/C44H53NO15/c1-22-27(57-38(53)33(50)31(45-39(54)60-40(3,4)5)25-16-14-24(20-46)15-17-25)19-44(55)36(58-37(52)26-12-10-9-11-13-26)34-42(8,35(51)32(49)30(22)41(44,6)7)28(48)18-29-43(34,21-56-29)59-23(2)47/h9-17,20,27-29,31-34,36,48-50,55H,18-19,21H2,1-8H3,(H,45,54)/t27-,28-,29+,31-,32+,33+,34-,36-,42+,43-,44+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H53NO15
Molecular Weight 835.89
AlogP 2.35
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 14.0
Polar Surface Area 241.51
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 60.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
749894209.33 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL352336
PubChem 44379392
CONTENTS