LARICIRESINOL

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Synonyms
Molecule Category Free-form
UNII 73XCE5OZB0
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 MHXCIKYXNYCMHY-AUSJPIAWSA-N
Smiles COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c3ccc(O)c(OC)c3)ccc1O
InChI
InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H24O6
Molecular Weight 360.4
AlogP 2.51
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 88.38
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Lactuca sativa
- - - - 75
Lepidium sativum
- - - - 30
Lolium multiflorum
- - - - -40.7-72.5

Cross References

Resources Reference
ChEMBL CHEMBL518421
FDA SRS 73XCE5OZB0
PubChem 332427
SureChEMBL SCHEMBL121881
ZINC ZINC04098820
CONTENTS