3-(5,7-Dimethoxy-2-oxochromen-8-yl)-2,2-dimethylpropanoic acid

Details

• Internal ID: b1eb7ba2-af54-4778-a758-3927c6a937e0
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 3-(5,7-dimethoxy-2-oxochromen-8-yl)-2,2-dimethylpropanoic acid
• InChI: InChI=1S/C16H18O6/c1-16(2,15(18)19)8-10-12(21-4)7-11(20-3)9-5-6-13(17)22-14(9)10/h5-7H,8H2,1-4H3,(H,18,19)
• InChI Key: SAIWRXJZCXKHCP-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₆
• Molecular Weight: 306.31 g/mol
• Exact Mass: 306.11033829 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.46
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9652	96.52%
Caco-2	+	0.5878	58.78%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7381	73.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9019	90.19%
OATP1B3 inhibitior	+	0.9114	91.14%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5957	59.57%
P-glycoprotein inhibitior	-	0.8648	86.48%
P-glycoprotein substrate	-	0.7918	79.18%
CYP3A4 substrate	-	0.5418	54.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8694	86.94%
CYP3A4 inhibition	-	0.8097	80.97%
CYP2C9 inhibition	+	0.5231	52.31%
CYP2C19 inhibition	-	0.8051	80.51%
CYP2D6 inhibition	-	0.9476	94.76%
CYP1A2 inhibition	+	0.6053	60.53%
CYP2C8 inhibition	-	0.6613	66.13%
CYP inhibitory promiscuity	-	0.8535	85.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Non-required	0.6261	62.61%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.8547	85.47%
Skin irritation	-	0.8402	84.02%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8989	89.89%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8866	88.66%
Acute Oral Toxicity (c)	III	0.5465	54.65%
Estrogen receptor binding	+	0.5525	55.25%
Androgen receptor binding	+	0.7184	71.84%
Thyroid receptor binding	-	0.5734	57.34%
Glucocorticoid receptor binding	+	0.5490	54.90%
Aromatase binding	+	0.5377	53.77%
PPAR gamma	+	0.8306	83.06%
Honey bee toxicity	-	0.9069	90.69%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7049	70.49%
Fish aquatic toxicity	+	0.9873	98.73%

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	97.36%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.87%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.27%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.48%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.23%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.08%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.46%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.55%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.67%	94.45%
CHEMBL2535	P11166	Glucose transporter	84.67%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.24%	96.00%

Plants that contains it

• Murraya paniculata

Cross-Links

• PubChem: 15609900
• LOTUS: LTS0224585
• wikiData: Q105248897