2-(3-Hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one

Details

• Internal ID: df57538f-9bc1-42c1-b275-789a597c431f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: 2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one
• InChI: InChI=1S/C18H16O6/c1-21-14-5-4-10(6-13(14)20)15-8-12(19)11-7-17(22-2)18(23-3)9-16(11)24-15/h4-9,20H,1-3H3
• InChI Key: DTPRTOXMYKYSIJ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₆
• Molecular Weight: 328.30 g/mol
• Exact Mass: 328.09468823 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• SCHEMBL8934505

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9823	98.23%
Caco-2	+	0.9348	93.48%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7745	77.45%
OATP2B1 inhibitior	-	0.8621	86.21%
OATP1B1 inhibitior	+	0.9530	95.30%
OATP1B3 inhibitior	+	0.9817	98.17%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6799	67.99%
P-glycoprotein inhibitior	+	0.8656	86.56%
P-glycoprotein substrate	-	0.7288	72.88%
CYP3A4 substrate	-	0.5068	50.68%
CYP2C9 substrate	-	0.8382	83.82%
CYP2D6 substrate	-	0.7720	77.20%
CYP3A4 inhibition	-	0.5748	57.48%
CYP2C9 inhibition	-	0.8861	88.61%
CYP2C19 inhibition	+	0.5778	57.78%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	+	0.8530	85.30%
CYP2C8 inhibition	+	0.7321	73.21%
CYP inhibitory promiscuity	+	0.6103	61.03%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5716	57.16%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.5832	58.32%
Skin irritation	-	0.7150	71.50%
Skin corrosion	-	0.9836	98.36%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5305	53.05%
Micronuclear	+	0.8359	83.59%
Hepatotoxicity	-	0.7760	77.60%
skin sensitisation	-	0.9504	95.04%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7920	79.20%
Acute Oral Toxicity (c)	II	0.4982	49.82%
Estrogen receptor binding	+	0.9182	91.82%
Androgen receptor binding	+	0.8033	80.33%
Thyroid receptor binding	+	0.6520	65.20%
Glucocorticoid receptor binding	+	0.8209	82.09%
Aromatase binding	+	0.7323	73.23%
PPAR gamma	+	0.8438	84.38%
Honey bee toxicity	-	0.8869	88.69%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6049	60.49%
Fish aquatic toxicity	+	0.8902	89.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.18%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.50%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.75%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.41%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.72%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.18%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.18%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	86.74%	94.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.78%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.03%	90.71%
CHEMBL3194	P02766	Transthyretin	82.70%	90.71%
CHEMBL2535	P11166	Glucose transporter	82.15%	98.75%
CHEMBL1907	P15144	Aminopeptidase N	81.94%	93.31%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.67%	86.92%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.36%	99.23%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	80.90%	95.53%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14235172
• LOTUS: LTS0241607
• wikiData: Q104988969