((1'R,2'R,4'S,4A'R,5R,8A'S)-4'-ACETOXY-5-(FURAN-3-YL)-5',5'-DIHYDROXY-2'-METHYL-2-OXODECAHYDRO-2H,2'H-SPIRO[FURAN-3,1'-NAPHTHALENE]-4A'-YL)METHYL ACETATE

/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 NEOFFJHLTWHWBI-USDIWXBASA-N
Smiles C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@H](CCCC2(O)O)[C@@]13C[C@@H](OC3=O)c4cocc4
InChI
InChI=1S/C23H30O9/c1-13-9-19(31-15(3)25)22(12-30-14(2)24)18(5-4-7-23(22,27)28)21(13)10-17(32-20(21)26)16-6-8-29-11-16/h6,8,11,13,17-19,27-28H,4-5,7,9-10,12H2,1-3H3/t13-,17-,18-,19+,21-,22+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H30O9
Molecular Weight 450.48
AlogP 1.19
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 132.5
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 32.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tenebrio molitor
- - - - 45

Cross References

Resources Reference
ChEMBL CHEMBL2269288
PubChem 76312360
CONTENTS