5-Hydroxy-3-(4-methoxyphenyl)-8,8-dimethyl-10-(3-methylbut-2-en-1-yl)pyrano[3,2-g]chromen-4(8H)-one

Details

• Internal ID: d706a36f-f0fa-40f0-ab7b-3fb4357a0e7f
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 6-prenylated isoflavanones
• IUPAC Name: 5-hydroxy-7-(4-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
• SMILES (Canonical): CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC=C(C=C4)OC)O)C=CC(O2)(C)C)C
• SMILES (Isomeric): CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC=C(C=C4)OC)O)C=CC(O2)(C)C)C
• InChI: InChI=1S/C26H26O5/c1-15(2)6-11-19-24-18(12-13-26(3,4)31-24)22(27)21-23(28)20(14-30-25(19)21)16-7-9-17(29-5)10-8-16/h6-10,12-14,27H,11H2,1-5H3
• InChI Key: GNPQWDWOWJVYMD-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₆O₅
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.17802393 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 6.20

Synonyms

• 5-Hydroxy-3-(4-methoxyphenyl)-8,8-dimethyl-10-(3-methylbut-2-en-1-yl)pyrano[3,2-g]chromen-4(8H)-one
• AC1NTF5B
• SCHEMBL15942840
• DTXSID00418848
• GNPQWDWOWJVYMD-UHFFFAOYSA-N
• 2H,6H-Benzo[1,2-b:5,4-b']dipyran-6-one, 5-hydroxy-7-(p-methoxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-
• 5-Hydroxy-7-(4-methoxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-2H,6H-pyrano[3,2-g]chromen-6-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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.67%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.99%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.29%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	94.08%	90.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.45%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.95%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.98%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.15%	99.15%
CHEMBL1907	P15144	Aminopeptidase N	88.09%	93.31%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.15%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.07%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.34%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.86%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.58%	95.89%
CHEMBL4208	P20618	Proteasome component C5	85.58%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	85.41%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	85.22%	94.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.01%	99.17%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.91%	97.28%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.89%	91.71%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.25%	95.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.46%	96.00%

Plants that contains it

• Erythrina addisoniae

Cross-Links

• PubChem: 5379768
• LOTUS: LTS0069352
• wikiData: Q82229556