BRUCEINE F

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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 BGIPVDXBBKWRAU-PCALDACFSA-N
Smiles CC[C@]12OC[C@@]34[C@@H](C[C@H]5C(=C[C@H](O)[C@@H](O)[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](O)[C@@]24O
InChI
InChI=1S/C21H30O9/c1-4-20-15(25)12(23)13-18(3)9(8(2)5-10(22)14(18)24)6-11-19(13,7-29-20)21(20,28)16(26)17(27)30-11/h5,9-16,22-26,28H,4,6-7H2,1-3H3/t9-,10-,11+,12+,13+,14+,15-,16-,18-,19+,20-,21-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H30O9
Molecular Weight 426.46
AlogP -1.81
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 1.0
Polar Surface Area 156.91
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 30.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- - - - 31.2

Cross References

Resources Reference
ChEMBL CHEMBL2227687
PubChem 76315043
CONTENTS