15-((2R,3S)-3-[(TERT-BUTOXYCARBONYL)AMINO]-2-HYDROXY-3-PHENYLPROPANOXY)-1,9,11-TRIHYDROXY-10,14,17,17-TETRAMETHYL-12-METHYLCARBONYLOXY-2-PHENYLCARBONYLOXY-(1S,2S,3R,4S,7R,9S,10S,11R,12R)-6-OXATETRACYCLO[11.3.1.03,10.04,7]HEPTADEC-13-EN-4-YL ACETATE

/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 HFYKTKKJZSYJNH-RPBCVKJLSA-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)OC(C)(C)C)c6ccccc6)C(=C1C5(C)C)C
InChI
InChI=1S/C45H57NO15/c1-23-28(58-39(53)33(50)32(26-16-12-10-13-17-26)46-40(54)61-41(4,5)6)21-45(55)37(59-38(52)27-18-14-11-15-19-27)35-43(9,29(49)20-30-44(35,22-56-30)60-25(3)48)36(51)34(57-24(2)47)31(23)42(45,7)8/h10-19,28-30,32-37,49-51,55H,20-22H2,1-9H3,(H,46,54)/t28-,29-,30+,32-,33+,34+,35-,36-,37-,43+,44-,45+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H57NO15
Molecular Weight 851.93
AlogP 2.69
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 15.0
Polar Surface Area 233.67
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 61.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
1309181923 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL282148
PubChem 10485726
CONTENTS