(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(ACETYLOXY)-15-{[(2R,3R)-3-{[(TERT-BUTOXY)CARBONYL]AMINO}-3-(FURAN-2-YL)-2-HYDROXYPROPANOYL]OXY}-1,9,12-TRIHYDROXY-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 QEUQZUPMUQTGLW-VHVZMIMOSA-N
Smiles CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(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)c6occc6)C(=C([C@@H](O)C3=O)C5(C)C)C
InChI
InChI=1S/C41H51NO15/c1-20-24(54-35(49)30(46)28(23-15-12-16-52-23)42-36(50)57-37(3,4)5)18-41(51)33(55-34(48)22-13-10-9-11-14-22)31-39(8,32(47)29(45)27(20)38(41,6)7)25(44)17-26-40(31,19-53-26)56-21(2)43/h9-16,24-26,28-31,33,44-46,51H,17-19H2,1-8H3,(H,42,50)/t24-,25-,26+,28-,29+,30+,31-,33-,39+,40-,41+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H51NO15
Molecular Weight 797.84
AlogP 1.87
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 13.0
Polar Surface Area 237.58
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 57.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
199986186.96 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263163
PubChem 76308573
CONTENTS