2-Ethyl-5,7-dimethoxychromen-4-one

Details

• Internal ID: 8891762e-a831-4fb7-8610-a4074d68da88
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 2-ethyl-5,7-dimethoxychromen-4-one
• SMILES (Canonical): CCC1=CC(=O)C2=C(O1)C=C(C=C2OC)OC
• SMILES (Isomeric): CCC1=CC(=O)C2=C(O1)C=C(C=C2OC)OC
• InChI: InChI=1S/C13H14O4/c1-4-8-5-10(14)13-11(16-3)6-9(15-2)7-12(13)17-8/h5-7H,4H2,1-3H3
• InChI Key: LXNIQHSPVTWELO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₄
• Molecular Weight: 234.25 g/mol
• Exact Mass: 234.08920892 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.37
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.8551	85.51%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5761	57.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9272	92.72%
OATP1B3 inhibitior	+	0.9786	97.86%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8706	87.06%
P-glycoprotein inhibitior	-	0.7680	76.80%
P-glycoprotein substrate	-	0.8770	87.70%
CYP3A4 substrate	-	0.5772	57.72%
CYP2C9 substrate	-	0.6462	64.62%
CYP2D6 substrate	-	0.7880	78.80%
CYP3A4 inhibition	-	0.6573	65.73%
CYP2C9 inhibition	-	0.7291	72.91%
CYP2C19 inhibition	+	0.7067	70.67%
CYP2D6 inhibition	-	0.8150	81.50%
CYP1A2 inhibition	+	0.9164	91.64%
CYP2C8 inhibition	-	0.8246	82.46%
CYP inhibitory promiscuity	+	0.7315	73.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8913	89.13%
Carcinogenicity (trinary)	Non-required	0.5709	57.09%
Eye corrosion	-	0.9284	92.84%
Eye irritation	+	0.7694	76.94%
Skin irritation	-	0.8274	82.74%
Skin corrosion	-	0.9867	98.67%
Ames mutagenesis	+	0.5136	51.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.6305	63.05%
Micronuclear	+	0.6559	65.59%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.9043	90.43%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6645	66.45%
Acute Oral Toxicity (c)	III	0.6076	60.76%
Estrogen receptor binding	+	0.7483	74.83%
Androgen receptor binding	+	0.7015	70.15%
Thyroid receptor binding	-	0.5349	53.49%
Glucocorticoid receptor binding	+	0.5603	56.03%
Aromatase binding	+	0.8659	86.59%
PPAR gamma	+	0.6108	61.08%
Honey bee toxicity	-	0.8605	86.05%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.7616	76.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.50%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.12%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.64%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.78%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.59%	85.14%
CHEMBL2581	P07339	Cathepsin D	84.87%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.87%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	83.76%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.34%	99.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.24%	93.99%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.67%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.51%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.14%	96.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.00%	94.03%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.02%	95.50%

Plants that contains it

• Baeckea frutescens

Cross-Links

• PubChem: 44559642
• LOTUS: LTS0092087
• wikiData: Q105158951