Ulexone B

Details

• Internal ID: edbc8286-9dde-498e-a5d4-3f4ae2fd8ba2
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Pyranoisoflavonoids
• IUPAC Name: 3-(2,2-dimethylchromen-6-yl)-5-hydroxy-8,8-dimethylpyrano[2,3-h]chromen-4-one
• SMILES (Canonical): CC1(C=CC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C(=CC5=C4C=CC(O5)(C)C)O)C
• SMILES (Isomeric): CC1(C=CC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C(=CC5=C4C=CC(O5)(C)C)O)C
• InChI: InChI=1S/C25H22O5/c1-24(2)9-7-15-11-14(5-6-19(15)29-24)17-13-28-23-16-8-10-25(3,4)30-20(16)12-18(26)21(23)22(17)27/h5-13,26H,1-4H3
• InChI Key: ACNNVOPYPNMOSB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₂O₅
• Molecular Weight: 402.40 g/mol
• Exact Mass: 402.14672380 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 5.20

Synonyms

• CHEBI:185909
• LMPK12050212
• 3-(2,2-dimethylchromen-6-yl)-5-hydroxy-8,8-dimethylpyrano[2,3-h]chromen-4-one
• 3-(2,2-dimethyl-2h-1-benzopyran-6-yl)-5-hydroxy-8,8-dimethyl-4h,8h-benzo[1,2-b:3,4-b']dipyran-4-one

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
CHEMBL2581	P07339	Cathepsin D	99.07%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.70%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.02%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	93.49%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.83%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.44%	99.15%
CHEMBL1937	Q92769	Histone deacetylase 2	88.29%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.16%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.69%	85.14%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.34%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.34%	95.56%
CHEMBL4208	P20618	Proteasome component C5	82.98%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.65%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	81.92%	94.73%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	81.60%	85.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.49%	96.09%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.03%	80.78%

Plants that contains it

• Flemingia macrophylla
• Maackia amurensis
• Ulex europaeus

Cross-Links

• PubChem: 14583601
• LOTUS: LTS0117177
• wikiData: Q104400372