(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-BIS(ACETYLOXY)-1,11-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-3-PHENYL-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-9-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 WBNVNVQLFOWVSZ-LRMJVJFHSA-N
Smiles CO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)C)[C@H](O)[C@]13C)C5(C)C)C
InChI
InChI=1S/C48H55NO14/c1-26-32(61-44(56)37(52)36(29-17-11-8-12-18-29)49-42(54)30-19-13-9-14-20-30)24-48(57)41(62-43(55)31-21-15-10-16-22-31)39-46(6,40(53)38(60-27(2)50)35(26)45(48,4)5)33(58-7)23-34-47(39,25-59-34)63-28(3)51/h8-22,32-34,36-41,52-53,57H,23-25H2,1-7H3,(H,49,54)/t32-,33-,34+,36-,37+,38+,39-,40-,41-,46+,47-,48+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H55NO14
Molecular Weight 869.95
AlogP 3.18
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 15.0
Polar Surface Area 213.44
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 63.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
920449571.75 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL34539
PubChem 10056461
CONTENTS