7-Deoxynivalenol

Details

• Internal ID: bb700ccb-8552-4064-a9fb-6a2f75eabf69
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
• IUPAC Name: (1S,2R,7R,9R,10R,11S,12S)-10,11-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
• SMILES (Canonical): CC1=CC2C(CC1=O)(C3(C(C(C(C34CO4)O2)O)O)C)CO
• SMILES (Isomeric): CC1=C[C@@H]2[C@](CC1=O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)CO
• InChI: InChI=1S/C15H20O6/c1-7-3-9-14(5-16,4-8(7)17)13(2)11(19)10(18)12(21-9)15(13)6-20-15/h3,9-12,16,18-19H,4-6H2,1-2H3/t9-,10-,11-,12-,13-,14-,15+/m1/s1
• InChI Key: OKZZWXZMOPSRKB-HRJXPNSYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₆
• Molecular Weight: 296.31 g/mol
• Exact Mass: 296.12598835 g/mol
• Topological Polar Surface Area (TPSA): 99.50 Ų
• XlogP: -1.70

Synonyms

• 7-Deoxynivalenol
• DTXSID80940975
• 3,4,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-one
• 12,13-Epoxy-3alpha,4beta,15-trihydroxytrichotec-9-en-8-one
• Trichotec-9-en-8-one, 12,13-epoxy-3alpha,4beta,15-trihydroxy-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.33%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.34%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.65%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	89.55%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	88.83%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.40%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.04%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.58%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.58%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.15%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.18%	94.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.09%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.93%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.22%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3083741
• LOTUS: LTS0088678
• wikiData: Q82917739