DAMCINIC ACID

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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 CRXWIWHBLVNJSP-LIBKGXAOSA-N
Smiles C[C@H]1CC[C@H](C[C@@]2(C)[C@H]1CCC2=O)C(=C)C(=O)O
InChI
InChI=1S/C15H22O3/c1-9-4-5-11(10(2)14(17)18)8-15(3)12(9)6-7-13(15)16/h9,11-12H,2,4-8H2,1,3H3,(H,17,18)/t9-,11+,12-,15-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H22O3
Molecular Weight 250.33
AlogP 3.15
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 54.37
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 18.0
Assay Description Organism Bioactivity Reference
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length Avena fatua 1090000.0 nM
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length at 2 mM (Rvb = 11.2 +/- 0.35%) Avena fatua 70.5 %
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length at 1 mM (Rvb = 11.2 +/- 0.35%) Avena fatua 44.6 %
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length at 0.5 mM (Rvb = 11.2 +/- 0.35%) Avena fatua 29.5 %
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length at 0.25 mM (Rvb = 11.2 +/- 0.35%) Avena fatua 6.3 %
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length at 0.125 mM (Rvb = 11.2 +/- 0.35%) Avena fatua 3.6 %
Phytotoxicity against Avena fatua assessed as inhibition of root growth as root length Avena fatua 600000.0 nM
Phytotoxicity against Avena fatua assessed as inhibition of root growth as root length at 2 mM (Rvb = 9.6 +/- 0.36%) Avena fatua 79.2 %
Phytotoxicity against Avena fatua assessed as inhibition of root growth as root length at 1 mM (Rvb = 9.6 +/- 0.36%) Avena fatua 64.6 %
Phytotoxicity against Avena fatua assessed as inhibition of root growth as root length at 0.5 mM (Rvb = 9.6 +/- 0.36%) Avena fatua 50.0 %
Phytotoxicity against Avena fatua assessed as inhibition of root growth as root length at 0.25 mM measured after 10 days sowing (Rvb = 9.6 +/- 0.36%) Avena fatua 31.3 %
Phytotoxicity against Avena fatua assessed as inhibition of root growth as root length at 0.125 mM (Rvb = 9.6 +/- 0.36%) Avena fatua 4.2 %
Phytotoxicity against Avena fatua assessed as seed germination at 2 mM measured after 10 days sowing (Rvb = 50 +/- 2.89%) Avena fatua 28.3 %
Phytotoxicity against Avena fatua assessed as seed germination at 1 mM measured after 10 days sowing (Rvb = 50 +/- 2.89%) Avena fatua 38.3 %
Phytotoxicity against Avena fatua assessed as seed germination at 0.5 mM measured after 10 days sowing (Rvb = 50 +/- 2.89%) Avena fatua 38.3 %
Phytotoxicity against Avena fatua assessed as seed germination at 0.25 mM measured after 10 days sowing (Rvb = 50 +/- 2.89%) Avena fatua 40.0 %
Phytotoxicity against Avena fatua assessed as seed germination at 0.125 mM measured after 10 days sowing (Rvb = 50 +/- 2.89%) Avena fatua 41.7 %

Cross References

Resources Reference
ChEMBL CHEMBL2286470
CONTENTS