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

Details

• Internal ID: cf6dc92a-c454-4acc-a3bc-e77decddecad
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 3-(7-methoxy-2-oxochromen-8-yl)-2,2-dimethylpropanoic acid
• SMILES (Canonical): CC(C)(CC1=C(C=CC2=C1OC(=O)C=C2)OC)C(=O)O
• SMILES (Isomeric): CC(C)(CC1=C(C=CC2=C1OC(=O)C=C2)OC)C(=O)O
• InChI: InChI=1S/C15H16O5/c1-15(2,14(17)18)8-10-11(19-3)6-4-9-5-7-12(16)20-13(9)10/h4-7H,8H2,1-3H3,(H,17,18)
• InChI Key: ZQUZRUKMDMKRRB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₅
• Molecular Weight: 276.28 g/mol
• Exact Mass: 276.09977361 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.45
• H-Bond Acceptor: 4
• 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	+	0.9652	96.52%
Caco-2	-	0.5610	56.10%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7381	73.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9204	92.04%
OATP1B3 inhibitior	+	0.9114	91.14%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5571	55.71%
P-glycoprotein inhibitior	-	0.9426	94.26%
P-glycoprotein substrate	-	0.8857	88.57%
CYP3A4 substrate	-	0.5827	58.27%
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	-	0.7889	78.89%
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	-	0.8956	89.56%
Skin irritation	-	0.8402	84.02%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6985	69.85%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8989	89.89%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7774	77.74%
Acute Oral Toxicity (c)	III	0.5465	54.65%
Estrogen receptor binding	-	0.5606	56.06%
Androgen receptor binding	+	0.6102	61.02%
Thyroid receptor binding	-	0.7266	72.66%
Glucocorticoid receptor binding	-	0.5526	55.26%
Aromatase binding	+	0.6532	65.32%
PPAR gamma	+	0.7374	73.74%
Honey bee toxicity	-	0.9462	94.62%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8023	80.23%
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
CHEMBL2581	P07339	Cathepsin D	92.96%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.83%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.40%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.16%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.56%	95.50%
CHEMBL4040	P28482	MAP kinase ERK2	86.14%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.59%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.06%	99.23%
CHEMBL1255126	O15151	Protein Mdm4	83.63%	90.20%
CHEMBL2535	P11166	Glucose transporter	81.95%	98.75%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.39%	92.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.23%	91.11%

Plants that contains it

• Murraya paniculata

Cross-Links

• PubChem: 14285091
• LOTUS: LTS0191165
• wikiData: Q105381771