3-(3,4-dimethoxyphenyl)-7-hydroxy-4H-chromen-4-one

Details

• Internal ID: 1923465d-439c-4be2-9bfb-c97411532c23
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids > 4-O-methylisoflavones
• IUPAC Name: 3-(3,4-dimethoxyphenyl)-7-hydroxychromen-4-one
• SMILES (Canonical): COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)OC
• SMILES (Isomeric): COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)OC
• InChI: InChI=1S/C17H14O5/c1-20-14-6-3-10(7-16(14)21-2)13-9-22-15-8-11(18)4-5-12(15)17(13)19/h3-9,18H,1-2H3
• InChI Key: VFZIJLPRJAQGFO-UHFFFAOYSA-N
• Popularity: 18 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): 65.00 Ų
• XlogP: 2.80

Synonyms

• 24160-14-3
• cladrin
• 3-(3,4-dimethoxyphenyl)-7-hydroxychromen-4-one
• 3',4'-DIMETHOXY-7-HYDROXYISOFLAVONE
• 4H-1-Benzopyran-4-one, 3-(3,4-dimethoxyphenyl)-7-hydroxy-
• 7-Hydroxy-3',4'-dimethoxyisoflavone
• MLS000043602
• SMR000020618
• SCHEMBL738092
• CHEMBL454746
• BDBM38392
• cid_5748605
• DTXSID50178869
• HMS2294L04
• 7-hydroxy-4'5'-dimethoxyisoflavone
• BBL034716
• LMPK12050059
• MFCD00076013
• STK922906
• AKOS000270876
• 7-hydroxy-3',4'-dimethoxy-isoflavone
• CCG-118625
• VS-12645
• 3-(3,4-dimethoxyphenyl)-7-hydroxy-chromone
• CS-0320622
• VU0227247-5
• AB00413505-10
• 3',4'-dimethoxy-7-hydroxyisoflavone, AldrichCPR
• 3-(3,4-dimethoxyphenyl)-7-hydroxy-chromen-4-one
• SR-01000115144
• 3-(3,4-Dimethoxy-phenyl)-7-hydroxy-chromen-4-one
• 3-(3,4-dimethoxyphenyl)-7-oxidanyl-chromen-4-one
• SR-01000115144-1
• 7-hydroxy-3-(3,4-dimethoxyphenyl)-4h-chromen-4-one
• 3-(3,4-dimethoxyphenyl)-7-hydroxy-1-benzopyran-4-one
• F3139-1612

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4096	P04637	Cellular tumor antigen p53	10000 nM	Potency	via CMAUP
CHEMBL4159	Q99714	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	25118.9 nM; 25118.9 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	35481.3 nM	Potency	via CMAUP
CHEMBL4040	P28482	MAP kinase ERK2	15848.9 nM	Potency	via CMAUP
CHEMBL1293224	P10636	Microtubule-associated protein tau	12589.3 nM	Potency	via CMAUP
CHEMBL1293277	O15118	Niemann-Pick C1 protein	3162.3 nM	Potency	via CMAUP
CHEMBL1293294	P51151	Ras-related protein Rab-9A	3548.1 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.55%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.67%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.57%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.94%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.78%	94.00%
CHEMBL242	Q92731	Estrogen receptor beta	91.43%	98.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.23%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.12%	99.17%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.93%	95.78%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	85.16%	80.78%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	84.89%	85.00%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	84.62%	95.53%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.37%	85.14%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	83.11%	98.21%
CHEMBL1255126	O15151	Protein Mdm4	82.90%	90.20%
CHEMBL3438	Q05513	Protein kinase C zeta	82.59%	88.48%
CHEMBL4302	P08183	P-glycoprotein 1	82.45%	92.98%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.41%	97.28%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.09%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	82.06%	94.75%
CHEMBL2535	P11166	Glucose transporter	81.16%	98.75%

Plants that contains it

• Amburana cearensis
• Butea monosperma
• Cladrastis kentukea
• Dalbergia spruceana
• Dermatophyllum secundiflorum
• Spatholobus suberectus

Cross-Links

• PubChem: 5748605
• NPASS: NPC12377
• ChEMBL: CHEMBL454746
• LOTUS: LTS0086391
• wikiData: Q83049362