(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-1,9-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-3-PHENYL-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL PYRIDINE-3-CARBOXYLATE

/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 PHIZZROKZABMQZ-JKZNWJFHSA-N
Smiles CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccnc4)[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/C46H50N2O14/c1-24-30(60-42(56)35(52)34(27-14-9-7-10-15-27)48-40(54)28-16-11-8-12-17-28)21-46(57)39(61-41(55)29-18-13-19-47-22-29)37-44(6,31(51)20-32-45(37,23-58-32)62-26(3)50)38(53)36(59-25(2)49)33(24)43(46,4)5/h7-19,22,30-32,34-37,39,51-52,57H,20-21,23H2,1-6H3,(H,48,54)/t30-,31-,32+,34-,35+,36+,37-,39-,44+,45-,46+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H50N2O14
Molecular Weight 854.89
AlogP 1.9
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 14.0
Polar Surface Area 234.17
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 62.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
7294575102.55 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263181
PubChem 10079286
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