3,5,8,2'-Tetrahydroxy-7-methoxyflavone

Details

• Internal ID: f6beed15-3fa1-450f-a4bd-78f8ad9ff13d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols
• IUPAC Name: 3,5,8-trihydroxy-2-(2-hydroxyphenyl)-7-methoxychromen-4-one
• InChI: InChI=1S/C16H12O7/c1-22-10-6-9(18)11-13(20)14(21)15(23-16(11)12(10)19)7-4-2-3-5-8(7)17/h2-6,17-19,21H,1H3
• InChI Key: AWORNRRHUKJOTJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₇
• Molecular Weight: 316.26 g/mol
• Exact Mass: 316.05830272 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

• LMPK12113067

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9779	97.79%
Caco-2	-	0.7037	70.37%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8113	81.13%
OATP2B1 inhibitior	-	0.5492	54.92%
OATP1B1 inhibitior	+	0.8401	84.01%
OATP1B3 inhibitior	+	0.9877	98.77%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7595	75.95%
P-glycoprotein inhibitior	-	0.5301	53.01%
P-glycoprotein substrate	-	0.7377	73.77%
CYP3A4 substrate	+	0.5317	53.17%
CYP2C9 substrate	-	0.6401	64.01%
CYP2D6 substrate	-	0.8296	82.96%
CYP3A4 inhibition	-	0.6447	64.47%
CYP2C9 inhibition	+	0.8876	88.76%
CYP2C19 inhibition	+	0.9315	93.15%
CYP2D6 inhibition	-	0.8064	80.64%
CYP1A2 inhibition	+	0.9264	92.64%
CYP2C8 inhibition	+	0.6150	61.50%
CYP inhibitory promiscuity	+	0.7815	78.15%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5580	55.80%
Eye corrosion	-	0.9749	97.49%
Eye irritation	+	0.8196	81.96%
Skin irritation	-	0.5737	57.37%
Skin corrosion	-	0.9616	96.16%
Ames mutagenesis	+	0.5263	52.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.8026	80.26%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.9457	94.57%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6033	60.33%
Acute Oral Toxicity (c)	III	0.7641	76.41%
Estrogen receptor binding	+	0.8082	80.82%
Androgen receptor binding	+	0.7333	73.33%
Thyroid receptor binding	+	0.5299	52.99%
Glucocorticoid receptor binding	+	0.9057	90.57%
Aromatase binding	+	0.8042	80.42%
PPAR gamma	+	0.8668	86.68%
Honey bee toxicity	-	0.8757	87.57%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5049	50.49%
Fish aquatic toxicity	+	0.8637	86.37%

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	99.14%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.89%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.94%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.30%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.31%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.73%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	87.56%	91.49%
CHEMBL2535	P11166	Glucose transporter	86.39%	98.75%
CHEMBL3194	P02766	Transthyretin	85.56%	90.71%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	85.39%	98.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.34%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.92%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	83.91%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.83%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.51%	99.17%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.37%	80.78%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.29%	96.67%
CHEMBL1255126	O15151	Protein Mdm4	80.04%	90.20%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44259903
• LOTUS: LTS0140728
• wikiData: Q104920178