(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-BIS(ACETYLOXY)-1-HYDROXY-15-{[(2R,3S)-2-HYDROXY-3-PHENYL-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-9,11-BIS[(METHANETHIOYL)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 SDVIBARDXQKRBV-QHMSQREUSA-N
Smiles CC(=O)O[C@H]1[C@H](OC=S)[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)OC=S
InChI
InChI=1S/C49H53NO14S2/c1-27-33(62-45(56)38(53)37(30-16-10-7-11-17-30)50-43(54)31-18-12-8-13-19-31)23-49(57)42(63-44(55)32-20-14-9-15-21-32)40-47(6,34(59-25-65)22-35-48(40,24-58-35)64-29(3)52)41(60-26-66)39(61-28(2)51)36(27)46(49,4)5/h7-21,25-26,33-35,37-42,53,57H,22-24H2,1-6H3,(H,50,54)/t33-,34-,35+,37-,38+,39+,40-,41-,42-,47+,48-,49+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H53NO14S2
Molecular Weight 944.07
AlogP 5.17
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 18.0
Polar Surface Area 266.63
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 66.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
2779713267.76 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263185
PubChem 76308577
CONTENTS