8-C-Methylquercetagetin 3,6,7-trimethyl ether

Details

• Internal ID: a814fdd9-f500-47a3-8c01-f1c1e3191c9e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxy-8-methylchromen-4-one
• InChI: InChI=1S/C19H18O8/c1-8-15-12(13(22)18(25-3)16(8)24-2)14(23)19(26-4)17(27-15)9-5-6-10(20)11(21)7-9/h5-7,20-22H,1-4H3
• InChI Key: YPPLCKQCVPPTFY-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₈
• Molecular Weight: 374.30 g/mol
• Exact Mass: 374.10016753 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• RefChem:106990
• 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxy-8-methylchromen-4-one
• 140899-09-8
• LMPK12112978

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9464	94.64%
Caco-2	+	0.5933	59.33%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7784	77.84%
OATP2B1 inhibitior	-	0.7039	70.39%
OATP1B1 inhibitior	+	0.9413	94.13%
OATP1B3 inhibitior	+	0.9791	97.91%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6155	61.55%
P-glycoprotein inhibitior	+	0.5792	57.92%
P-glycoprotein substrate	-	0.8968	89.68%
CYP3A4 substrate	+	0.5330	53.30%
CYP2C9 substrate	-	0.6600	66.00%
CYP2D6 substrate	-	0.8464	84.64%
CYP3A4 inhibition	-	0.7900	79.00%
CYP2C9 inhibition	-	0.8973	89.73%
CYP2C19 inhibition	-	0.7079	70.79%
CYP2D6 inhibition	-	0.9069	90.69%
CYP1A2 inhibition	+	0.8325	83.25%
CYP2C8 inhibition	+	0.8035	80.35%
CYP inhibitory promiscuity	+	0.5295	52.95%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6022	60.22%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.5292	52.92%
Skin irritation	-	0.7279	72.79%
Skin corrosion	-	0.9633	96.33%
Ames mutagenesis	+	0.6163	61.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.5350	53.50%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.9405	94.05%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7828	78.28%
Acute Oral Toxicity (c)	II	0.4732	47.32%
Estrogen receptor binding	+	0.8509	85.09%
Androgen receptor binding	+	0.7504	75.04%
Thyroid receptor binding	+	0.5854	58.54%
Glucocorticoid receptor binding	+	0.7664	76.64%
Aromatase binding	+	0.5894	58.94%
PPAR gamma	+	0.7905	79.05%
Honey bee toxicity	-	0.8787	87.87%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9122	91.22%

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	99.34%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.23%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.23%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.81%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.56%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.48%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.08%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.44%	94.45%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	86.04%	98.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.53%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.22%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.82%	94.42%
CHEMBL3401	O75469	Pregnane X receptor	82.10%	94.73%
CHEMBL3194	P02766	Transthyretin	81.24%	90.71%

Plants that contains it

• Vellozia laevis
• Vellozia lilacina
• Vellozia nanuzae

Cross-Links

• PubChem: 15137940
• LOTUS: LTS0202038
• wikiData: Q105351762