6,8-Di-C-methylmyricetin 3,4'-dimethyl ether

Details

• Internal ID: 0ded8ecc-9891-496f-9af3-69c0888f6f0e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 4-O-methylated flavonoids
• IUPAC Name: 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-dimethylchromen-4-one
• InChI: InChI=1S/C19H18O8/c1-7-13(22)8(2)16-12(14(7)23)15(24)19(26-4)17(27-16)9-5-10(20)18(25-3)11(21)6-9/h5-6,20-23H,1-4H3
• InChI Key: NTCHNMYCUMBOPY-UHFFFAOYSA-N
• Popularity: 2 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): 126.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.92
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

• RefChem:103880
• 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-dimethylchromen-4-one
• 69935-15-5
• LMPK12112788

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9417	94.17%
Caco-2	+	0.8212	82.12%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6343	63.43%
OATP2B1 inhibitior	-	0.5625	56.25%
OATP1B1 inhibitior	+	0.8702	87.02%
OATP1B3 inhibitior	+	0.8767	87.67%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5880	58.80%
P-glycoprotein inhibitior	-	0.5904	59.04%
P-glycoprotein substrate	-	0.8801	88.01%
CYP3A4 substrate	-	0.5133	51.33%
CYP2C9 substrate	-	0.6360	63.60%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	+	0.6154	61.54%
CYP2C9 inhibition	-	0.7484	74.84%
CYP2C19 inhibition	+	0.5640	56.40%
CYP2D6 inhibition	-	0.7310	73.10%
CYP1A2 inhibition	+	0.8610	86.10%
CYP2C8 inhibition	-	0.6175	61.75%
CYP inhibitory promiscuity	+	0.8068	80.68%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6142	61.42%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.5598	55.98%
Skin irritation	-	0.7187	71.87%
Skin corrosion	-	0.9573	95.73%
Ames mutagenesis	+	0.5063	50.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.4715	47.15%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.9352	93.52%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7498	74.98%
Acute Oral Toxicity (c)	III	0.5210	52.10%
Estrogen receptor binding	+	0.8473	84.73%
Androgen receptor binding	+	0.6270	62.70%
Thyroid receptor binding	+	0.6186	61.86%
Glucocorticoid receptor binding	+	0.6447	64.47%
Aromatase binding	+	0.7387	73.87%
PPAR gamma	+	0.8015	80.15%
Honey bee toxicity	-	0.8885	88.85%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8724	87.24%

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	98.81%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.06%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.40%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.88%	99.15%
CHEMBL2581	P07339	Cathepsin D	89.57%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.17%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.67%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.88%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.49%	86.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.46%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.78%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.35%	93.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.62%	99.17%

Plants that contains it

• Physalis longifolia

Cross-Links

• PubChem: 44259717
• NPASS: NPC289575