Lupinisoflavone N

Details

• Internal ID: a9ed45a4-39f8-4ee0-abf6-4206a685aac5
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 6-prenylated isoflavanones
• IUPAC Name: 6-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]chromen-4-one
• SMILES (Canonical): CC(C)(C1CC2=C(O1)C=CC(=C2O)C3=COC4=C(C3=O)C(=C(C(=C4)O)CC(C(C)(C)O)O)O)O
• SMILES (Isomeric): CC(C)(C1CC2=C(O1)C=CC(=C2O)C3=COC4=C(C3=O)C(=C(C(=C4)O)CC(C(C)(C)O)O)O)O
• InChI: InChI=1S/C25H28O9/c1-24(2,31)18(27)7-12-15(26)9-17-20(22(12)29)23(30)14(10-33-17)11-5-6-16-13(21(11)28)8-19(34-16)25(3,4)32/h5-6,9-10,18-19,26-29,31-32H,7-8H2,1-4H3
• InChI Key: VWJDUNSQXRTRSD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈O₉
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.17333247 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 2.20

Synonyms

• LMPK12050284

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	99.57%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.35%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.31%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.83%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.99%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.77%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.39%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.70%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	87.99%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.45%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.43%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.52%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.76%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.64%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.11%	95.71%
CHEMBL1951	P21397	Monoamine oxidase A	82.72%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.34%	99.15%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.45%	85.11%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.42%	96.37%

Plants that contains it

• Lupinus albus

Cross-Links

• PubChem: 14728999
• LOTUS: LTS0198368
• wikiData: Q105298112