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

/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 YMYFDHXVCSEZOZ-AKSVVSKXSA-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)COc4ccccc4)[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/C48H53NO15/c1-26-32(62-44(57)38(54)37(29-16-10-7-11-17-29)49-43(56)30-18-12-8-13-19-30)23-48(58)42(63-35(53)24-59-31-20-14-9-15-21-31)40-46(6,33(52)22-34-47(40,25-60-34)64-28(3)51)41(55)39(61-27(2)50)36(26)45(48,4)5/h7-21,32-34,37-40,42,52,54,58H,22-25H2,1-6H3,(H,49,56)/t32-,33-,34+,37-,38+,39+,40-,42-,46+,47-,48+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H53NO15
Molecular Weight 883.93
AlogP 2.89
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 16.0
Polar Surface Area 230.51
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 64.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
4698941086.05 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263182
CONTENTS