CHITOPENTAOSE

/static/temp/default.svg Search structure
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 SNRMXXMATSAYCF-PPHBKGJPSA-N
Smiles N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N)[C@H](O)[C@H]4N)[C@H](O)[C@H]3N)[C@H](O)[C@H]2N)[C@@H]1O
InChI
InChI=1S/C30H57N5O21/c31-11-18(43)22(7(2-37)48-26(11)47)53-28-13(33)20(45)24(9(4-39)50-28)55-30-15(35)21(46)25(10(5-40)52-30)56-29-14(34)19(44)23(8(3-38)51-29)54-27-12(32)17(42)16(41)6(1-36)49-27/h6-30,36-47H,1-5,31-35H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26?,27+,28+,29+,30+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H57N5O21
Molecular Weight 823.79
AlogP -10.95
Hydrogen Bond Acceptor 26.0
Hydrogen Bond Donor 17.0
Number of Rotational Bond 13.0
Polar Surface Area 455.93
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 56.0
Assay Description Organism Bioactivity Reference
Induction of phytoalexin secretion in Avena sativa Pc-2 leaf lower epidermis assessed as amount of avenanthramide D at 0.1 mg/ml by HPLC analysis relative to control Avena sativa None
Induction of phytoalexin secretion in Avena sativa Pc-2 leaf lower epidermis assessed as amount of avenanthramide G at 0.1 mg/ml by HPLC analysis relative to control Avena sativa None
Induction of phytoalexin secretion in Avena sativa Pc-2 leaf lower epidermis assessed as amount of avenanthramide L at 0.1 mg/ml by HPLC analysis relative to control Avena sativa None
Induction of phytoalexin secretion in Avena sativa Pc-2 leaf lower epidermis assessed as amount of avenanthramide B at 0.1 mg/ml by HPLC analysis relative to control Avena sativa None
Induction of phytoalexin secretion in Avena sativa Pc-2 leaf lower epidermis assessed as amount of avenanthramide A at 0.1 mg/ml by HPLC analysis relative to control Avena sativa None
Induction of phytoalexin secretion in Avena sativa Shokan-1 leaf lower epidermis assessed as amount of avenanthramide D at 0.1 mg/ml by HPLC analysis relative to control Avena sativa 10.7
Induction of phytoalexin secretion in Avena sativa Shokan-1 leaf lower epidermis assessed as amount of avenanthramide G at 0.1 mg/ml by HPLC analysis relative to control Avena sativa 13.0
Induction of phytoalexin secretion in Avena sativa Shokan-1 leaf lower epidermis assessed as amount of avenanthramide L at 0.1 mg/ml by HPLC analysis relative to control Avena sativa 1.4
Induction of phytoalexin secretion in Avena sativa Shokan-1 leaf lower epidermis assessed as amount of avenanthramide B at 0.1 mg/ml by HPLC analysis relative to control Avena sativa 3.4
Induction of phytoalexin secretion in Avena sativa Shokan-1 leaf lower epidermis assessed as amount of avenanthramide A at 0.1 mg/ml by HPLC analysis relative to control Avena sativa 100.0
Induction of phytoalexin avenanthramide A secretion in Avena sativa Shokan-1 leaf lower epidermis at 0.1 mg/ml after 24 hr in presence of CaCl2 Avena sativa None
Induction of electrolyte leakage in Avena sativa Shokan-1 leaf lower epidermis at 0.1 mg/ml after 24 hr by conductivity test Avena sativa None

Cross References

Resources Reference
ChEMBL CHEMBL2289057
PubChem 14055040
CONTENTS