6-(1-Ethoxyethyl)-5,7-dimethoxy-2,2-dimethylchromene

Details

• Internal ID: a69a43eb-f8dc-412a-9d87-042b3a91b548
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 6-(1-ethoxyethyl)-5,7-dimethoxy-2,2-dimethylchromene
• SMILES (Canonical): CCOC(C)C1=C(C=C2C(=C1OC)C=CC(O2)(C)C)OC
• SMILES (Isomeric): CCOC(C)C1=C(C=C2C(=C1OC)C=CC(O2)(C)C)OC
• InChI: InChI=1S/C17H24O4/c1-7-20-11(2)15-14(18-5)10-13-12(16(15)19-6)8-9-17(3,4)21-13/h8-11H,7H2,1-6H3
• InChI Key: JFBJNSYQXGGCML-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₄
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.16745924 g/mol
• Topological Polar Surface Area (TPSA): 36.90 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.99
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.9040	90.40%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6083	60.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8925	89.25%
OATP1B3 inhibitior	+	0.9725	97.25%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6621	66.21%
P-glycoprotein inhibitior	-	0.8432	84.32%
P-glycoprotein substrate	-	0.7387	73.87%
CYP3A4 substrate	+	0.5267	52.67%
CYP2C9 substrate	+	0.6124	61.24%
CYP2D6 substrate	-	0.6787	67.87%
CYP3A4 inhibition	-	0.6203	62.03%
CYP2C9 inhibition	+	0.5982	59.82%
CYP2C19 inhibition	+	0.9010	90.10%
CYP2D6 inhibition	-	0.7512	75.12%
CYP1A2 inhibition	+	0.9372	93.72%
CYP2C8 inhibition	-	0.6427	64.27%
CYP inhibitory promiscuity	+	0.8883	88.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9013	90.13%
Carcinogenicity (trinary)	Non-required	0.6603	66.03%
Eye corrosion	-	0.9773	97.73%
Eye irritation	-	0.4826	48.26%
Skin irritation	-	0.8011	80.11%
Skin corrosion	-	0.9608	96.08%
Ames mutagenesis	-	0.5464	54.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.7072	70.72%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.5392	53.92%
skin sensitisation	-	0.7016	70.16%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.4873	48.73%
Acute Oral Toxicity (c)	III	0.5147	51.47%
Estrogen receptor binding	+	0.7440	74.40%
Androgen receptor binding	-	0.5818	58.18%
Thyroid receptor binding	+	0.7669	76.69%
Glucocorticoid receptor binding	-	0.6016	60.16%
Aromatase binding	-	0.6182	61.82%
PPAR gamma	+	0.6109	61.09%
Honey bee toxicity	-	0.8694	86.94%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9687	96.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.29%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.07%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.25%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.75%	86.33%
CHEMBL4208	P20618	Proteasome component C5	86.64%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.04%	94.00%
CHEMBL2581	P07339	Cathepsin D	85.45%	98.95%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.25%	89.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.45%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.39%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.14%	96.77%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.52%	92.62%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	80.84%	94.03%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.63%	96.00%

Plants that contains it

• Angelica dahurica

Cross-Links

• PubChem: 5317254
• NPASS: NPC87029