Quercetagetin 5,6,7,3',4'-pentamethyl ether

Details

• Internal ID: 9ba84987-3a41-4f55-aacb-736801a1a5eb
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-3-hydroxy-5,6,7-trimethoxychromen-4-one
• InChI: InChI=1S/C20H20O8/c1-23-11-7-6-10(8-12(11)24-2)18-17(22)16(21)15-13(28-18)9-14(25-3)19(26-4)20(15)27-5/h6-9,22H,1-5H3
• InChI Key: OWLCCNGNZSCNOM-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₈
• Molecular Weight: 388.40 g/mol
• Exact Mass: 388.11581759 g/mol
• Topological Polar Surface Area (TPSA): 92.70 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.21
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• Quercetagetin 5,6,7,3',4'-pentamethyl ether
• LMPK12113019
• 3-hydroxy-5 ,6,7,3',4'-pentamethoxyflavone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9823	98.23%
Caco-2	+	0.7567	75.67%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7745	77.45%
OATP2B1 inhibitior	-	0.7231	72.31%
OATP1B1 inhibitior	+	0.9218	92.18%
OATP1B3 inhibitior	+	0.9817	98.17%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7014	70.14%
P-glycoprotein inhibitior	+	0.9050	90.50%
P-glycoprotein substrate	-	0.6504	65.04%
CYP3A4 substrate	+	0.5650	56.50%
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	+	0.8956	89.56%
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	-	0.5650	56.50%
Skin irritation	-	0.7150	71.50%
Skin corrosion	-	0.9836	98.36%
Ames mutagenesis	-	0.6064	60.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.4045	40.45%
Micronuclear	+	0.8359	83.59%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.9504	95.04%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.9039	90.39%
Acute Oral Toxicity (c)	II	0.4982	49.82%
Estrogen receptor binding	+	0.9289	92.89%
Androgen receptor binding	+	0.7268	72.68%
Thyroid receptor binding	+	0.7023	70.23%
Glucocorticoid receptor binding	+	0.7857	78.57%
Aromatase binding	+	0.6807	68.07%
PPAR gamma	+	0.8361	83.61%
Honey bee toxicity	-	0.8925	89.25%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5149	51.49%
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	96.45%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.71%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.98%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.62%	89.00%
CHEMBL2581	P07339	Cathepsin D	91.07%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.95%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.55%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.27%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.01%	94.45%
CHEMBL4302	P08183	P-glycoprotein 1	84.80%	92.98%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	84.49%	85.00%
CHEMBL1255126	O15151	Protein Mdm4	84.41%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.53%	96.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.24%	95.78%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.88%	96.00%

Plants that contains it

• Chromolaena odorata

Cross-Links

• PubChem: 44259871
• LOTUS: LTS0121833
• wikiData: Q105202075