2-BENZYLOXY-1,9,11-TRIHYDROXY-10,14,17,17-TETRAMETHYL-4,12-DI(METHYLCARBONYLOXY)-6-OXATETRACYCLO[11.3.1.03,10.04,7]HEPTADEC-13-EN-15-YL 3-AMINO-2-HYDROXY-3-PHENYLPROPANOATE

/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 RIYRAFARMCGSSW-UWNPAEFKSA-N
Smiles CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@H](O)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
InChI
InChI=1S/C47H53NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-40,51-53,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,39-,40-,45+,46-,47+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H53NO14
Molecular Weight 855.92
AlogP 2.78
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 14.0
Polar Surface Area 224.44
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 62.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
749894209.33 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL37109
PubChem 3081887
CONTENTS