(+)-Aerothionin

Details

• Internal ID: 3e02fcb1-1e54-4177-8916-95373e666f79
• Taxonomy: Organoheterocyclic compounds > Azolines > Isoxazolines
• IUPAC Name: 7,9-dibromo-N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
• SMILES (Canonical): COC1=C(C(C2(CC(=NO2)C(=O)NCCCCNC(=O)C3=NOC4(C3)C=C(C(=C(C4O)Br)OC)Br)C=C1Br)O)Br
• SMILES (Isomeric): COC1=C(C(C2(CC(=NO2)C(=O)NCCCCNC(=O)C3=NOC4(C3)C=C(C(=C(C4O)Br)OC)Br)C=C1Br)O)Br
• InChI: InChI=1S/C24H26Br4N4O8/c1-37-17-11(25)7-23(19(33)15(17)27)9-13(31-39-23)21(35)29-5-3-4-6-30-22(36)14-10-24(40-32-14)8-12(26)18(38-2)16(28)20(24)34/h7-8,19-20,33-34H,3-6,9-10H2,1-2H3,(H,29,35)(H,30,36)
• InChI Key: BJWQSQOWGBUSFC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₆Br₄N₄O₈
• Molecular Weight: 818.10 g/mol
• Exact Mass: 817.84432 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 1.00

Synonyms

• NSC177380
• 28714-26-3
• (+)-aerothionin
• 1-Oxa-2-azaspiro(4.5)deca-2,6,8-triene-3-carboxamide, N,N'-1,4-butanediylbis(7,9-dibromo-10-hydroxy-8-methoxy-
• SCHEMBL4665946
• CHEMBL1999742
• DTXSID80951364
• NSC-177380
• NCI60_001482
• 7,9-Dibromo-N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
• N,N'-(Butane-1,4-diyl)bis(7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

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	98.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.24%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.73%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.62%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	88.94%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.95%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.95%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.51%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	86.04%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.78%	91.07%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.62%	100.00%
CHEMBL5028	O14672	ADAM10	82.81%	97.50%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.53%	89.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.38%	86.33%

Plants that contains it

• Lindera glauca
• Sonchus micranthus

Cross-Links

• PubChem: 301120
• LOTUS: LTS0094763
• wikiData: Q105211537