GLYCEOLLIN I

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Synonyms
Molecule Category Free-form
UNII 6461TV6UCH
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 YIFYYPKWOQSCRI-AZUAARDMSA-N
Smiles CC1(C)Oc2ccc3[C@@H]4Oc5cc(O)ccc5[C@]4(O)COc3c2C=C1
InChI
InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18O5
Molecular Weight 338.35
AlogP 2.87
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Polar Surface Area 68.15
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botryotinia fuckeliana
- - - - 10.9-40
Fusarium oxysporum
- - - - 27.4-40.1
Phytophthora capsici
- - - - 37.5-100
Sclerotinia sclerotiorum
- - - - 48.2-100

Cross References

Resources Reference
ChEMBL CHEMBL1774987
FDA SRS 6461TV6UCH
PubChem 162807
SureChEMBL SCHEMBL364885
CONTENTS