(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-15-{[(2R,3S)-3-{[(HEXYLOXY)CARBONYL]AMINO}-2-HYDROXY-4,4-DIMETHYLPENTANOYL]OXY}-1,9-DIHYDROXY-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 LQDZFSHBXCNECS-NMHHZBEOSA-N
Smiles CCCCCCOC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)C(C)(C)C
InChI
InChI=1S/C45H63NO15/c1-11-12-13-17-20-56-40(54)46-35(41(5,6)7)32(50)39(53)59-28-22-45(55)37(60-38(52)27-18-15-14-16-19-27)34-43(10,29(49)21-30-44(34,23-57-30)61-26(4)48)36(51)33(58-25(3)47)31(24(28)2)42(45,8)9/h14-16,18-19,28-30,32-35,37,49-50,55H,11-13,17,20-23H2,1-10H3,(H,46,54)/t28-,29-,30+,32+,33+,34-,35+,37-,43+,44-,45+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H63NO15
Molecular Weight 857.98
AlogP 4.16
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 19.0
Polar Surface Area 230.51
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 61.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
2301441817.41 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263169
PubChem 76330352
CONTENTS