6-Chloroapigenin

Details

• Internal ID: cbc72258-5b6f-4739-a2a5-8e8b05c1395d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones
• IUPAC Name: 6-chloro-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• SMILES (Canonical): C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)Cl)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)Cl)O)O
• InChI: InChI=1S/C15H9ClO5/c16-14-10(19)6-12-13(15(14)20)9(18)5-11(21-12)7-1-3-8(17)4-2-7/h1-6,17,19-20H
• InChI Key: FPZXJLZOPYXNPR-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₉ClO₅
• Molecular Weight: 304.68 g/mol
• Exact Mass: 304.0138511 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.40

Synonyms

• CHEBI:184952
• LMPK12110430
• 6-chloro-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-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	99.10%	91.11%
CHEMBL3194	P02766	Transthyretin	95.26%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.84%	94.00%
CHEMBL242	Q92731	Estrogen receptor beta	94.12%	98.35%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	93.78%	83.57%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.08%	99.15%
CHEMBL2581	P07339	Cathepsin D	92.55%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.41%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.86%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	88.86%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.20%	95.56%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	87.38%	93.24%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.86%	95.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.84%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.14%	86.33%
CHEMBL5905	Q04828	Aldo-keto reductase family 1 member C1	85.14%	91.79%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.84%	86.92%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.26%	85.11%
CHEMBL1978	P11511	Cytochrome P450 19A1	82.17%	91.76%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.37%	100.00%
CHEMBL4530	P00488	Coagulation factor XIII	80.33%	96.00%

Plants that contains it

• Equisetum arvense

Cross-Links

• PubChem: 23266570
• LOTUS: LTS0163718
• wikiData: Q104999498