(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(ACETYLOXY)-15-{[(2R,3S)-3-{[(TERT-BUTOXY)CARBONYL]AMINO}-2-HYDROXY-3-(4-PHENYLPHENYL)PROPANOYL]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 XSPQSULOKGHGFZ-MUQZGBOESA-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)c6ccc(cc6)c7ccccc7)C(=C([C@@H](O)C3=O)C5(C)C)C
InChI
InChI=1S/C49H57NO14/c1-26-32(61-43(57)38(54)36(50-44(58)64-45(3,4)5)30-21-19-29(20-22-30)28-15-11-9-12-16-28)24-49(59)41(62-42(56)31-17-13-10-14-18-31)39-47(8,40(55)37(53)35(26)46(49,6)7)33(52)23-34-48(39,25-60-34)63-27(2)51/h9-22,32-34,36-39,41,52-54,59H,23-25H2,1-8H3,(H,50,58)/t32-,33-,34+,36-,37+,38+,39-,41-,47+,48-,49+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H57NO14
Molecular Weight 883.98
AlogP 4.1
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 14.0
Polar Surface Area 224.44
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 64.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
1999861869.63 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL435275
PubChem 44379389
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