(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-BIS(ACETYLOXY)-15-{[(2R,3S)-3-{[(TERT-BUTOXY)CARBONYL]AMINO}-2-HYDROXY-3-PHENYLPROPANOYL]OXY}-1,9-DIHYDROXY-11-METHOXY-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 ADGZZAZHUZLMGW-VLOJTDBXSA-N
Smiles CO[C@H]1[C@H](OC(=O)C)C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]14C)OC(=O)C)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6
InChI
InChI=1S/C46H59NO15/c1-24-29(59-40(53)34(51)33(27-17-13-11-14-18-27)47-41(54)62-42(4,5)6)22-46(55)38(60-39(52)28-19-15-12-16-20-28)36-44(9,30(50)21-31-45(36,23-57-31)61-26(3)49)37(56-10)35(58-25(2)48)32(24)43(46,7)8/h11-20,29-31,33-38,50-51,55H,21-23H2,1-10H3,(H,47,54)/t29-,30-,31+,33-,34+,35+,36-,37-,38-,44+,45-,46+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H59NO15
Molecular Weight 865.96
AlogP 3.09
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 16.0
Polar Surface Area 222.67
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 62.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
510504999.98 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL288815
PubChem 10463319
CONTENTS