GLYCEOLLIN II

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Molecule Category Free-form
UNII 5P7V60RWVK
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 DDJVLBCETGUEBO-AZUAARDMSA-N
Smiles CC1(C)Oc2cc3OC[C@]4(O)[C@@H](Oc5cc(O)ccc45)c3cc2C=C1
InChI
InChI=1S/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(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 CHEMBL2229451
FDA SRS 5P7V60RWVK
PubChem 181883
SureChEMBL SCHEMBL4557809
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