(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(ACETYLOXY)-15-{[(2R,3S)-3-(4-BENZOYLPHENYL)-3-{[(TERT-BUTOXY)CARBONYL]AMINO}-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 OMQAQZGDRCRRBT-UPTBTMBVSA-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(cc6)C(=O)c7ccccc7)C(=C([C@@H](O)C3=O)C5(C)C)C
InChI
InChI=1S/C50H57NO15/c1-26-32(63-44(59)39(56)36(51-45(60)66-46(3,4)5)28-19-21-30(22-20-28)37(54)29-15-11-9-12-16-29)24-50(61)42(64-43(58)31-17-13-10-14-18-31)40-48(8,41(57)38(55)35(26)47(50,6)7)33(53)23-34-49(40,25-62-34)65-27(2)52/h9-22,32-34,36,38-40,42,53,55-56,61H,23-25H2,1-8H3,(H,51,60)/t32-,33-,34+,36-,38+,39+,40-,42-,48+,49-,50+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C50H57NO15
Molecular Weight 911.99
AlogP 3.99
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 15.0
Polar Surface Area 241.51
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 66.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
19998618696.33 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL166171
PubChem 44379459
CONTENTS