Methyl 3-(5,8-dimethoxy-2,2-dimethylchromen-6-yl)propanoate

Details

• Internal ID: 84cecee3-d626-4381-8f4e-d03fb5baaed6
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: methyl 3-(5,8-dimethoxy-2,2-dimethylchromen-6-yl)propanoate
• InChI: InChI=1S/C17H22O5/c1-17(2)9-8-12-15(21-5)11(6-7-14(18)20-4)10-13(19-3)16(12)22-17/h8-10H,6-7H2,1-5H3
• InChI Key: KECOJQKMSOIXHK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₅
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.14672380 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.99
• H-Bond Acceptor: 5
• 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	+	0.9855	98.55%
Caco-2	+	0.9583	95.83%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6879	68.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8708	87.08%
OATP1B3 inhibitior	+	0.9369	93.69%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6655	66.55%
P-glycoprotein inhibitior	-	0.8250	82.50%
P-glycoprotein substrate	-	0.6801	68.01%
CYP3A4 substrate	+	0.5753	57.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8032	80.32%
CYP3A4 inhibition	-	0.7265	72.65%
CYP2C9 inhibition	-	0.8802	88.02%
CYP2C19 inhibition	-	0.6144	61.44%
CYP2D6 inhibition	-	0.8793	87.93%
CYP1A2 inhibition	+	0.5126	51.26%
CYP2C8 inhibition	+	0.4488	44.88%
CYP inhibitory promiscuity	-	0.5888	58.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6168	61.68%
Eye corrosion	-	0.9844	98.44%
Eye irritation	+	0.5438	54.38%
Skin irritation	-	0.7420	74.20%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4466	44.66%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.6789	67.89%
skin sensitisation	-	0.8009	80.09%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.4776	47.76%
Acute Oral Toxicity (c)	III	0.5650	56.50%
Estrogen receptor binding	+	0.8369	83.69%
Androgen receptor binding	-	0.5923	59.23%
Thyroid receptor binding	+	0.5861	58.61%
Glucocorticoid receptor binding	+	0.7124	71.24%
Aromatase binding	+	0.5381	53.81%
PPAR gamma	+	0.6478	64.78%
Honey bee toxicity	-	0.8564	85.64%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9411	94.11%

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	98.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.81%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.66%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.50%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.09%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.34%	86.33%
CHEMBL4208	P20618	Proteasome component C5	88.32%	90.00%
CHEMBL1255126	O15151	Protein Mdm4	87.73%	90.20%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.71%	92.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.31%	91.07%
CHEMBL2535	P11166	Glucose transporter	83.27%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.96%	96.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.74%	89.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.49%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.05%	94.00%

Plants that contains it

• Hortia oreadica

Cross-Links

• PubChem: 162936957
• LOTUS: LTS0224025
• wikiData: Q104170203