6-(4-Ethoxy-3-hydroxy-4-methyl-5-oxooxolan-2-yl)-7-methoxychromen-2-one

Details

• Internal ID: 2afb8f43-fd05-4049-888d-006da2387430
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 6-(4-ethoxy-3-hydroxy-4-methyl-5-oxooxolan-2-yl)-7-methoxychromen-2-one
• InChI: InChI=1S/C17H18O7/c1-4-22-17(2)15(19)14(24-16(17)20)10-7-9-5-6-13(18)23-11(9)8-12(10)21-3/h5-8,14-15,19H,4H2,1-3H3
• InChI Key: JOCHJZUZKNPDMI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₇
• Molecular Weight: 334.30 g/mol
• Exact Mass: 334.10525291 g/mol
• Topological Polar Surface Area (TPSA): 91.30 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.56
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9651	96.51%
Caco-2	+	0.6673	66.73%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7625	76.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8484	84.84%
OATP1B3 inhibitior	+	0.8872	88.72%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7481	74.81%
P-glycoprotein inhibitior	-	0.5063	50.63%
P-glycoprotein substrate	-	0.6049	60.49%
CYP3A4 substrate	+	0.5961	59.61%
CYP2C9 substrate	-	0.6661	66.61%
CYP2D6 substrate	-	0.8185	81.85%
CYP3A4 inhibition	-	0.6480	64.80%
CYP2C9 inhibition	+	0.6691	66.91%
CYP2C19 inhibition	-	0.5720	57.20%
CYP2D6 inhibition	-	0.9440	94.40%
CYP1A2 inhibition	-	0.8509	85.09%
CYP2C8 inhibition	+	0.4730	47.30%
CYP inhibitory promiscuity	+	0.5863	58.63%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5478	54.78%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9686	96.86%
Skin irritation	-	0.8009	80.09%
Skin corrosion	-	0.9500	95.00%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4008	40.08%
Micronuclear	+	0.5633	56.33%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8822	88.22%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.5973	59.73%
Acute Oral Toxicity (c)	III	0.3808	38.08%
Estrogen receptor binding	+	0.7785	77.85%
Androgen receptor binding	+	0.5933	59.33%
Thyroid receptor binding	-	0.6345	63.45%
Glucocorticoid receptor binding	+	0.7011	70.11%
Aromatase binding	+	0.6046	60.46%
PPAR gamma	+	0.6689	66.89%
Honey bee toxicity	-	0.7858	78.58%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5651	56.51%
Fish aquatic toxicity	+	0.9814	98.14%

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	93.21%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.73%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.81%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.06%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.01%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.74%	95.56%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	87.56%	94.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.51%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.69%	97.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.28%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.18%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.22%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.60%	99.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.03%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163028626
• LOTUS: LTS0180153
• wikiData: Q105132245