Licocoumarin A

Details

• Internal ID: e81cdbc4-f99c-4137-b3d0-36b3047f097f
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Hydroxyisoflavonoids
• IUPAC Name: 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one
• SMILES (Canonical): CC(=CCC1=C(C=CC(=C1O)C2=CC3=C(C(=C(C=C3)O)CC=C(C)C)OC2=O)O)C
• SMILES (Isomeric): CC(=CCC1=C(C=CC(=C1O)C2=CC3=C(C(=C(C=C3)O)CC=C(C)C)OC2=O)O)C
• InChI: InChI=1S/C25H26O5/c1-14(2)5-8-18-21(26)12-10-17(23(18)28)20-13-16-7-11-22(27)19(9-6-15(3)4)24(16)30-25(20)29/h5-7,10-13,26-28H,8-9H2,1-4H3
• InChI Key: UAGJZOLUSRCDEP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₆O₅
• Molecular Weight: 406.50 g/mol
• Exact Mass: 406.17802393 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 6.30

Synonyms

• 3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-hydroxy-8-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
• 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one
• CHEBI:175257
• 7,2'4'-Trihydroxy-8,3'-diprenyl-3-phenylcoumarin
• 2H-1-benzopyran-2-one, 3-[2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl]-7-hydroxy-8-(3-methyl-2-butenyl)-
• 3-[2,4-Dihydroxy-3-(3-methyl-2-butenyl)phenyl]-7-hydroxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one
• InChI=1/C25H26O5/c1-14(2)5-8-18-21(26)12-10-17(23(18)28)20-13-16-7-11-22(27)19(9-6-15(3)4)24(16)30-25(20)29/h5-7,10-13,26-28H,8-9H2,1-4H

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	98.97%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.87%	91.49%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	96.54%	89.34%
CHEMBL2581	P07339	Cathepsin D	96.30%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.89%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.43%	86.33%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	91.23%	98.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.92%	96.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.96%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.87%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.52%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.53%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.18%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.43%	90.71%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.12%	91.38%
CHEMBL4208	P20618	Proteasome component C5	80.82%	90.00%

Plants that contains it

• Glycyrrhiza glabra

Cross-Links

• PubChem: 5324358
• LOTUS: LTS0071139
• wikiData: Q105268740