(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-15-{[(2R,3S)-3-[(BUTOXYCARBONYL)AMINO]-2-HYDROXY-4,4-DIMETHYLPENTANOYL]OXY}-1,9-DIHYDROXY-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 MEUYACBMLVBUAZ-DGZIGSSISA-N
Smiles CCCCOC(=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/C43H59NO15/c1-11-12-18-54-38(52)44-33(39(5,6)7)30(48)37(51)57-26-20-43(53)35(58-36(50)25-16-14-13-15-17-25)32-41(10,27(47)19-28-42(32,21-55-28)59-24(4)46)34(49)31(56-23(3)45)29(22(26)2)40(43,8)9/h13-17,26-28,30-33,35,47-48,53H,11-12,18-21H2,1-10H3,(H,44,52)/t26-,27-,28+,30+,31+,32-,33+,35-,41+,42-,43+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H59NO15
Molecular Weight 829.93
AlogP 3.24
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 17.0
Polar Surface Area 230.51
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 59.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
539510622.52 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263168
PubChem 76330351
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