Phyto4Health

Deoxynivalenol

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL513300
PubChem: 40024
IUPAC: (1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
Standard InChI: InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1
Standard InChI Key: LINOMUASTDIRTM-QGRHZQQGSA-N
SMILES: OC[C@@]12[C@@H](C=C(C(=O)[C@H]1O)C)O[C@H]1[C@]3([C@]2(C)C[C@H]1O)CO3

Molecular propeties

AlogP: -0.84
Hydrogen bonds acceptors: 6
Hydrogen bonds donors: 3
Rotatable bonds: 1
Number of rings: 4
Molecular Weight: 296.13
Topological polar surface area: 99.5
Number of aromatic rings: 0
Fsp3: 0.867
Number of carbons: 15

Plant sources

Part of plant Plant name Ref.
PlantCrataegus sanguinea

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.