9BETA-FUROYLOXY-1ALPHA,6BETA,8ALPHA-TRIACETOXYDIHYDRO-BETA-AGAROFURAN

/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 BZHUHLMWHSTTKX-FKWAXOKESA-N
Smiles CC(=O)OC[C@H]1C[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@]2(C)[C@H](OC(=O)c3occc3)[C@@H](OC(=O)C)[C@@H]4[C@H](OC(=O)C)[C@]12OC4(C)C
InChI
InChI=1S/C30H38O14/c1-14(31)38-13-19-12-21(39-15(2)32)24(41-17(4)34)29(8)26(43-27(36)20-10-9-11-37-20)23(40-16(3)33)22-25(42-18(5)35)30(19,29)44-28(22,6)7/h9-11,19,21-26H,12-13H2,1-8H3/t19-,21-,22-,23+,24-,25+,26-,29+,30-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H38O14
Molecular Weight 622.61
AlogP 0.92
Hydrogen Bond Acceptor 13.0
Number of Rotational Bond 14.0
Polar Surface Area 180.17
Heavy Atoms 44.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Spodoptera frugiperda
- - - - 100

Cross References

Resources Reference
ChEMBL CHEMBL2268858
PubChem 76330429
CONTENTS