6,8-Dimethoxy-2-methyl-3-(2-methylpropyl)chromen-4-one

Details

• Internal ID: a3952dfc-2f64-4f8c-beec-e094b80ab06b
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 6,8-dimethoxy-2-methyl-3-(2-methylpropyl)chromen-4-one
• InChI: InChI=1S/C16H20O4/c1-9(2)6-12-10(3)20-16-13(15(12)17)7-11(18-4)8-14(16)19-5/h7-9H,6H2,1-5H3
• InChI Key: CHXDOHJWOBZMJW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₄
• Molecular Weight: 276.33 g/mol
• Exact Mass: 276.13615911 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.32
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	+	0.7684	76.84%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6053	60.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9044	90.44%
OATP1B3 inhibitior	+	0.9772	97.72%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6017	60.17%
P-glycoprotein inhibitior	-	0.6820	68.20%
P-glycoprotein substrate	-	0.8115	81.15%
CYP3A4 substrate	-	0.5321	53.21%
CYP2C9 substrate	-	0.6145	61.45%
CYP2D6 substrate	-	0.7858	78.58%
CYP3A4 inhibition	-	0.7471	74.71%
CYP2C9 inhibition	-	0.7150	71.50%
CYP2C19 inhibition	+	0.6199	61.99%
CYP2D6 inhibition	-	0.7097	70.97%
CYP1A2 inhibition	+	0.9575	95.75%
CYP2C8 inhibition	-	0.8061	80.61%
CYP inhibitory promiscuity	+	0.5979	59.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6611	66.11%
Eye corrosion	-	0.9686	96.86%
Eye irritation	+	0.7438	74.38%
Skin irritation	-	0.8068	80.68%
Skin corrosion	-	0.9766	97.66%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4249	42.49%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.5108	51.08%
skin sensitisation	-	0.8628	86.28%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7856	78.56%
Acute Oral Toxicity (c)	III	0.6602	66.02%
Estrogen receptor binding	+	0.6823	68.23%
Androgen receptor binding	+	0.6532	65.32%
Thyroid receptor binding	+	0.5683	56.83%
Glucocorticoid receptor binding	-	0.5271	52.71%
Aromatase binding	+	0.6562	65.62%
PPAR gamma	-	0.5345	53.45%
Honey bee toxicity	-	0.8651	86.51%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9796	97.96%

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	93.63%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.29%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	92.53%	93.31%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.03%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.99%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.81%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.37%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	87.90%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.06%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.51%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.09%	89.00%
CHEMBL4581	P52732	Kinesin-like protein 1	83.08%	93.18%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.84%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	82.47%	90.20%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.84%	92.62%
CHEMBL2535	P11166	Glucose transporter	80.29%	98.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.18%	89.62%

Plants that contains it

• Ageratum conyzoides

Cross-Links

• PubChem: 100926758
• LOTUS: LTS0268819
• wikiData: Q104959443