Aglaroxin E

Details

• Internal ID: 1ee15f9c-09c3-4ec0-b4cf-0f54818e2282
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Flavaglines
• IUPAC Name: (3aR,8bS)-3a-(3,4-dimethoxyphenyl)-1,8b-dihydroxy-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
• SMILES (Canonical): CN(C)C(=O)C1C(C2(C(C1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC(=C(C=C4)OC)OC)C5=CC=CC=C5
• SMILES (Isomeric): CN(C)C(=O)C1C([C@]2([C@@](C1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC(=C(C=C4)OC)OC)C5=CC=CC=C5
• InChI: InChI=1S/C30H33NO8/c1-31(2)28(33)24-25(17-10-8-7-9-11-17)30(18-12-13-20(36-4)21(14-18)37-5)29(34,27(24)32)26-22(38-6)15-19(35-3)16-23(26)39-30/h7-16,24-25,27,32,34H,1-6H3/t24?,25?,27?,29-,30-/m0/s1
• InChI Key: SKYJJPBOOAAPMV-UYJCSVOXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₃NO₈
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.22061701 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 2.80

Synonyms

• 3'-Methoxyrocaglamide
• glaroxine E; C-3'-Methoxyrocaglamide

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.68%	96.09%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	95.84%	89.44%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.75%	95.56%
CHEMBL240	Q12809	HERG	93.62%	89.76%
CHEMBL2581	P07339	Cathepsin D	89.96%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.63%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.96%	97.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.10%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	87.19%	90.20%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.83%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.40%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	86.10%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.90%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.48%	89.00%
CHEMBL2535	P11166	Glucose transporter	82.63%	98.75%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.19%	89.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.40%	94.00%
CHEMBL5028	O14672	ADAM10	80.33%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.15%	99.23%

Plants that contains it

• Aglaia odorata

Cross-Links

• PubChem: 129316971
• LOTUS: LTS0173216
• wikiData: Q105255135