8-Dimethylallyllisetin

Details

• Internal ID: 42ce8612-b38c-42c1-8608-97f6bada5c4a
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones
• IUPAC Name: 1,3,8-trihydroxy-9-methoxy-4,7-bis(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one
• SMILES (Canonical): CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)OC4=C(C(=C(C=C34)OC)O)CC=C(C)C)C
• SMILES (Isomeric): CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)OC4=C(C(=C(C=C34)OC)O)CC=C(C)C)C
• InChI: InChI=1S/C26H26O7/c1-12(2)6-8-14-17(27)11-18(28)21-23(30)20-16-10-19(31-5)22(29)15(9-7-13(3)4)24(16)32-26(20)33-25(14)21/h6-7,10-11,27-29H,8-9H2,1-5H3
• InChI Key: GQRNMTDWOFXCTJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₆O₇
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.16785316 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 7.00

Synonyms

• 8-Dimethylallyllisetin
• LMPK12160008

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	99.52%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.95%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.03%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.71%	94.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	90.72%	98.11%
CHEMBL3401	O75469	Pregnane X receptor	89.65%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.50%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.17%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.41%	99.17%
CHEMBL1937	Q92769	Histone deacetylase 2	87.96%	94.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.86%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.68%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.37%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	85.49%	91.49%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.62%	92.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.46%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.08%	96.00%
CHEMBL3194	P02766	Transthyretin	81.58%	90.71%

Plants that contains it

• Piscidia piscipula

Cross-Links

• PubChem: 44260101
• LOTUS: LTS0054244
• wikiData: Q105015541