9-O-ERYTHROL-BERBERINE

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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 LJCOGHDZOUNXNR-MOPGFXCFSA-N
Smiles COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC[C@H](O)[C@H](O)CO
InChI
InChI=1S/C23H24NO7/c1-28-20-3-2-13-6-17-15-8-22-21(30-12-31-22)7-14(15)4-5-24(17)9-16(13)23(20)29-11-19(27)18(26)10-25/h2-3,6-9,18-19,25-27H,4-5,10-12H2,1H3/q+1/t18-,19+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H24NO7
Molecular Weight 426.44
AlogP 2.4
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 101.49
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2237570
PubChem 76315363
CONTENTS