Nidulin

Details

• Internal ID: 7de8a8e4-0080-4adb-9023-73ef91c10600
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 1-[(E)-but-2-en-2-yl]-2,8,10-trichloro-9-hydroxy-3-methoxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
• InChI: InChI=1S/C20H17Cl3O5/c1-6-7(2)10-13(22)16(26-5)9(4)17-19(10)27-18-11(20(25)28-17)8(3)12(21)15(24)14(18)23/h6,24H,1-5H3/b7-6+
• InChI Key: FSINAZMQWFDQSD-VOTSOKGWSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₇Cl₃O₅
• Molecular Weight: 443.70 g/mol
• Exact Mass: 442.014157 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 6.80

Synonyms

• Methylustin
• Ustin methyl ether
• Nidulin [MI]
• UNII-5ZEG4DS0U1
• 5ZEG4DS0U1
• 1329-04-0
• 11H-Dibenzo(b,E)(1,4)dioxepin-11-one, 2,4,7-trichloro-3-hydroxy-8-methoxy-1,9-dimethyl-6-(1-methyl-1-propenyl)-, (E)-
• O-Methylustin
• 4,2-Cresotic acid, 3,5-dichloro-6-(5-chloro-2-hydroxy-4-methoxy-6-(1-methylpropenyl)-m-tolyloxy)-, epsilon-lactone
• 1-[(E)-but-2-en-2-yl]-2,8,10-trichloro-9-hydroxy-3-methoxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
• SCHEMBL5805959
• CHEMBL3358704
• SCHEMBL16435037
• DTXSID501017592
• AKOS040755905
• J-000245
• Q27263102
• 11H-Dibenzo(b,e)(1,4)dioxepin-11-one, 2,4,6(or 2,4,7)-trichloro-3-hydroxy-8-methoxy-1,9-dimethyl-7(or 6)-(1-methyl-1-propenyl)-
• 1402-15-9
• 2,8,10-trichloro-9-hydroxy-3-methoxy-4,7-dimethyl-1-[(E)-1-methylprop-1-enyl]benzo[b][1,4]benzodioxepin-6-one
• 4,2-CRESOTIC ACID, 3,5-DICHLORO-6-(5-CHLORO-2-HYDROXY-4-METHOXY-6-(1-METHYLPROPENYL)-M-TOLYLOXY)-, .EPSILON.-LACTONE

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	98.56%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.51%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	94.15%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.91%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.82%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.35%	86.33%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	82.53%	98.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.04%	86.92%
CHEMBL2581	P07339	Cathepsin D	82.00%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.91%	89.34%
CHEMBL5905	Q04828	Aldo-keto reductase family 1 member C1	80.42%	91.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.40%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6450195
• LOTUS: LTS0077747
• wikiData: Q27263102