GLYCEOLLIN III

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Molecule Category Free-form
UNII 629FG6XLLL
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 MIYTVBARXCVVHZ-RYGJVYDSSA-N
Smiles CC(=C)[C@@H]1Cc2cc3[C@@H]4Oc5cc(O)ccc5[C@]4(O)COc3cc2O1
InChI
InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18O5
Molecular Weight 338.35
AlogP 3.24
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
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 CHEMBL2229450
FDA SRS 629FG6XLLL
PubChem 11954193
SureChEMBL SCHEMBL367178
ZINC ZINC30729365
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