(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-1,9-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-4,4-DIMETHYL-3-({[(2-METHYLBUTAN-2-YL)OXY]CARBONYL}AMINO)PENTANOYL]OXY}-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 QELYXAXAPHVVKT-VDPSFGLKSA-N
Smiles CCC(C)(C)OC(=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/C44H61NO15/c1-13-40(8,9)60-38(53)45-33(39(5,6)7)30(49)37(52)57-26-20-44(54)35(58-36(51)25-17-15-14-16-18-25)32-42(12,27(48)19-28-43(32,21-55-28)59-24(4)47)34(50)31(56-23(3)46)29(22(26)2)41(44,10)11/h14-18,26-28,30-33,35,48-49,54H,13,19-21H2,1-12H3,(H,45,53)/t26-,27-,28+,30+,31+,32-,33+,35-,42+,43-,44+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H61NO15
Molecular Weight 843.95
AlogP 3.37
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 16.0
Polar Surface Area 230.51
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 60.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
449779854.89 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263170
PubChem 76308574
CONTENTS