BRUSATOL

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Synonyms
Molecule Category Free-form
UNII 3ATY6SZ64B
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 ZZZYHIMVKOHVIH-MWFXHRFLSA-N
Smiles COC(=O)[C@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24
InChI
InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H32O11
Molecular Weight 520.53
AlogP 0.17
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 165.89
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 37.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- 3420 - - 20-88.9

Cross References

Resources Reference
ChEMBL CHEMBL450464
FDA SRS 3ATY6SZ64B
PubChem 12302104
CONTENTS