BERBERRUBINE

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
UNII ZZT5GBZ8KE
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 GLYPKDKODVRYGP-UHFFFAOYSA-O
Smiles COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1O
InChI
InChI=1S/C19H15NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,6-9H,4-5,10H2,1H3/p+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H16NO4
Molecular Weight 322.33
AlogP 3.74
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 51.8
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 24.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Magnaporthe oryzae
- - - - 0
Phaeosphaeria nodorum
- - - - 0
Phytophthora infestans
- - - - 0
Rhizoctonia solani
- - - - 0
Ustilago maydis
- - - - 0
Zymoseptoria tritici
- - - - 0

Cross References

Resources Reference
ChEMBL CHEMBL203135
FDA SRS ZZT5GBZ8KE
PubChem 72704
SureChEMBL SCHEMBL910779
ZINC ZINC01621671
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