4-(5,7-dimethoxy-4-oxo-4H-chromen-2-yl)butanoic acid

Details

• Internal ID: 15c965e4-b894-4aa6-a2e9-23b277a9f0cf
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 4-(5,7-dimethoxy-4-oxochromen-2-yl)butanoic acid
• InChI: InChI=1S/C15H16O6/c1-19-10-7-12(20-2)15-11(16)6-9(21-13(15)8-10)4-3-5-14(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)
• InChI Key: ROAAEUSPGMZMOV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₆
• Molecular Weight: 292.28 g/mol
• Exact Mass: 292.09468823 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.22
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9234	92.34%
Caco-2	+	0.6021	60.21%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7797	77.97%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.9132	91.32%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6596	65.96%
P-glycoprotein inhibitior	-	0.7471	74.71%
P-glycoprotein substrate	-	0.8169	81.69%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.8678	86.78%
CYP3A4 inhibition	-	0.8105	81.05%
CYP2C9 inhibition	-	0.8801	88.01%
CYP2C19 inhibition	-	0.7864	78.64%
CYP2D6 inhibition	-	0.8447	84.47%
CYP1A2 inhibition	+	0.5315	53.15%
CYP2C8 inhibition	-	0.6465	64.65%
CYP inhibitory promiscuity	-	0.8693	86.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6599	65.99%
Eye corrosion	-	0.9780	97.80%
Eye irritation	-	0.8106	81.06%
Skin irritation	-	0.8037	80.37%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5563	55.63%
Micronuclear	-	0.5041	50.41%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.9404	94.04%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8208	82.08%
Acute Oral Toxicity (c)	III	0.5293	52.93%
Estrogen receptor binding	+	0.7659	76.59%
Androgen receptor binding	+	0.6827	68.27%
Thyroid receptor binding	-	0.6173	61.73%
Glucocorticoid receptor binding	+	0.7686	76.86%
Aromatase binding	+	0.7831	78.31%
PPAR gamma	+	0.8027	80.27%
Honey bee toxicity	-	0.9368	93.68%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7449	74.49%
Fish aquatic toxicity	+	0.6784	67.84%

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	97.66%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.86%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.83%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.04%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.97%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.12%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.32%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.58%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.63%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.91%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.79%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	81.69%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.32%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.39%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587055
• LOTUS: LTS0059850
• wikiData: Q77520421