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

Details

• Internal ID: e1d9a1e2-159c-4423-a150-7aa21d43aee0
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 3-ethyl-5,7-dimethoxychromen-4-one
• SMILES (Canonical): CCC1=COC2=C(C1=O)C(=CC(=C2)OC)OC
• SMILES (Isomeric): CCC1=COC2=C(C1=O)C(=CC(=C2)OC)OC
• InChI: InChI=1S/C13H14O4/c1-4-8-7-17-11-6-9(15-2)5-10(16-3)12(11)13(8)14/h5-7H,4H2,1-3H3
• InChI Key: ZOZFWGRBTVIDDD-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	+	0.9923	99.23%
Caco-2	+	0.8290	82.90%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6300	63.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9467	94.67%
OATP1B3 inhibitior	+	0.9923	99.23%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4764	47.64%
P-glycoprotein inhibitior	-	0.8224	82.24%
P-glycoprotein substrate	-	0.9133	91.33%
CYP3A4 substrate	-	0.5764	57.64%
CYP2C9 substrate	-	0.8455	84.55%
CYP2D6 substrate	-	0.7344	73.44%
CYP3A4 inhibition	-	0.7910	79.10%
CYP2C9 inhibition	-	0.5799	57.99%
CYP2C19 inhibition	+	0.7745	77.45%
CYP2D6 inhibition	-	0.8806	88.06%
CYP1A2 inhibition	+	0.9790	97.90%
CYP2C8 inhibition	-	0.7549	75.49%
CYP inhibitory promiscuity	+	0.8588	85.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.6321	63.21%
Eye corrosion	-	0.9551	95.51%
Eye irritation	+	0.9564	95.64%
Skin irritation	-	0.8233	82.33%
Skin corrosion	-	0.9857	98.57%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5289	52.89%
Micronuclear	+	0.6559	65.59%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.9225	92.25%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5571	55.71%
Acute Oral Toxicity (c)	II	0.5185	51.85%
Estrogen receptor binding	+	0.6081	60.81%
Androgen receptor binding	+	0.7400	74.00%
Thyroid receptor binding	-	0.6890	68.90%
Glucocorticoid receptor binding	-	0.6499	64.99%
Aromatase binding	+	0.8182	81.82%
PPAR gamma	-	0.4948	49.48%
Honey bee toxicity	-	0.8648	86.48%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9422	94.22%

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	95.91%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.17%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.35%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.46%	92.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.24%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.21%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.00%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.70%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.14%	96.00%
CHEMBL2581	P07339	Cathepsin D	85.12%	98.95%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	84.67%	94.03%
CHEMBL4208	P20618	Proteasome component C5	84.15%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	82.54%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.75%	99.17%

Plants that contains it

• Lathyrus odoratus

Cross-Links

• PubChem: 129862895
• LOTUS: LTS0237560
• wikiData: Q105380795