6-C-Methylmyricetin 3,4'-dimethyl ether

Details

• Internal ID: efc7364e-b2ec-421e-814b-158ae553c97d
• 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-methylchromen-4-one
• InChI: InChI=1S/C18H16O8/c1-7-9(19)6-12-13(14(7)22)15(23)18(25-3)16(26-12)8-4-10(20)17(24-2)11(21)5-8/h4-6,19-22H,1-3H3
• InChI Key: PDQBGPYEIJEFRK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₈
• Molecular Weight: 360.30 g/mol
• Exact Mass: 360.08451746 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.61
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

• 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6-methylchromen-4-one
• RefChem:104350
• 69935-14-4
• CHEBI:193406
• LMPK12112787

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9417	94.17%
Caco-2	+	0.8187	81.87%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6343	63.43%
OATP2B1 inhibitior	-	0.5627	56.27%
OATP1B1 inhibitior	+	0.9259	92.59%
OATP1B3 inhibitior	+	0.8767	87.67%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7061	70.61%
P-glycoprotein inhibitior	-	0.6058	60.58%
P-glycoprotein substrate	-	0.8729	87.29%
CYP3A4 substrate	+	0.5208	52.08%
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	+	0.6145	61.45%
CYP inhibitory promiscuity	+	0.8068	80.68%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6142	61.42%
Eye corrosion	-	0.9818	98.18%
Eye irritation	+	0.5909	59.09%
Skin irritation	-	0.7187	71.87%
Skin corrosion	-	0.9573	95.73%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4145	41.45%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.6690	66.90%
skin sensitisation	-	0.9352	93.52%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8428	84.28%
Acute Oral Toxicity (c)	III	0.5210	52.10%
Estrogen receptor binding	+	0.8391	83.91%
Androgen receptor binding	+	0.6642	66.42%
Thyroid receptor binding	+	0.6217	62.17%
Glucocorticoid receptor binding	+	0.6439	64.39%
Aromatase binding	+	0.6559	65.59%
PPAR gamma	+	0.8344	83.44%
Honey bee toxicity	-	0.8792	87.92%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
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	98.19%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.71%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.02%	89.00%
CHEMBL2581	P07339	Cathepsin D	90.47%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.01%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.36%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.10%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.44%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.15%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.93%	93.65%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.73%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.12%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.06%	99.17%

Plants that contains it

• Physalis longifolia

Cross-Links

• PubChem: 44259716
• NPASS: NPC242470