2H-1-Benzopyran-6-carboxaldehyde, 3,4-dihydro-5,7-dihydroxy-8-methyl-4-oxo-2-phenyl-

Details

• Internal ID: ee0d6a9c-f42b-4a99-91fe-e63499908aac
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones
• IUPAC Name: 5,7-dihydroxy-8-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-6-carbaldehyde
• SMILES (Canonical): CC1=C(C(=C(C2=C1OC(CC2=O)C3=CC=CC=C3)O)C=O)O
• SMILES (Isomeric): CC1=C(C(=C(C2=C1OC(CC2=O)C3=CC=CC=C3)O)C=O)O
• InChI: InChI=1S/C17H14O5/c1-9-15(20)11(8-18)16(21)14-12(19)7-13(22-17(9)14)10-5-3-2-4-6-10/h2-6,8,13,20-21H,7H2,1H3
• InChI Key: OPZHOLABNKMTHG-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₅
• Molecular Weight: 298.29 g/mol
• Exact Mass: 298.08412354 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 3.10

Synonyms

• SCHEMBL3543073
• OPZHOLABNKMTHG-UHFFFAOYSA-N
• LMPK12140194
• 5,7-dihydroxy-8-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-6-carbaldehyde
• 5,7-Dihydroxy-8-methyl-4-oxo-2-phenyl-6-chromanecarbaldehyde #

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.92%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	94.25%	91.49%
CHEMBL2581	P07339	Cathepsin D	93.94%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.32%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.73%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.38%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.09%	89.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	85.43%	98.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.82%	86.33%

Plants that contains it

• Desmos cochinchinensis

Cross-Links

• PubChem: 597204
• LOTUS: LTS0058980
• wikiData: Q105196660