3,5,7-Trihydroxy-6-methyl-2-phenyl-2,3-dihydrochromen-4-one

Details

• Internal ID: b5ef2039-0433-481c-8a3e-6ede2dc9a526
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones > Flavanonols
• IUPAC Name: 3,5,7-trihydroxy-6-methyl-2-phenyl-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC1=C(C2=C(C=C1O)OC(C(C2=O)O)C3=CC=CC=C3)O
• SMILES (Isomeric): CC1=C(C2=C(C=C1O)OC(C(C2=O)O)C3=CC=CC=C3)O
• InChI: InChI=1S/C16H14O5/c1-8-10(17)7-11-12(13(8)18)14(19)15(20)16(21-11)9-5-3-2-4-6-9/h2-7,15-18,20H,1H3
• InChI Key: VAJGHLOBFXQACD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₅
• Molecular Weight: 286.28 g/mol
• Exact Mass: 286.08412354 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.60

Synonyms

There are no found synonyms.

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	97.10%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.31%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.56%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.91%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.82%	99.23%
CHEMBL2581	P07339	Cathepsin D	91.47%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.58%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.64%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.82%	99.15%

Plants that contains it

• Pinus morrisonicola
• Pinus strobus

Cross-Links

• PubChem: 129686572
• LOTUS: LTS0211956
• wikiData: Q105282765