7-[(2E)-3,7-dimethyl-6-oxoocta-2,7-dienoxy]-8-methoxychromen-2-one

Details

• Internal ID: 2fda9aaa-663c-4985-b66e-f00e9412236d
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-[(2E)-3,7-dimethyl-6-oxoocta-2,7-dienoxy]-8-methoxychromen-2-one
• InChI: InChI=1S/C20H22O5/c1-13(2)16(21)8-5-14(3)11-12-24-17-9-6-15-7-10-18(22)25-19(15)20(17)23-4/h6-7,9-11H,1,5,8,12H2,2-4H3/b14-11+
• InChI Key: VXFUEYJLOZUETM-SDNWHVSQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₅
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.14672380 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.05
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9728	97.28%
Caco-2	+	0.6831	68.31%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7818	78.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9276	92.76%
OATP1B3 inhibitior	+	0.9127	91.27%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7789	77.89%
P-glycoprotein inhibitior	+	0.7428	74.28%
P-glycoprotein substrate	-	0.8082	80.82%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7938	79.38%
CYP2D6 substrate	-	0.8432	84.32%
CYP3A4 inhibition	+	0.5341	53.41%
CYP2C9 inhibition	-	0.8564	85.64%
CYP2C19 inhibition	+	0.8388	83.88%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	+	0.8491	84.91%
CYP2C8 inhibition	+	0.5166	51.66%
CYP inhibitory promiscuity	-	0.5360	53.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7554	75.54%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.8358	83.58%
Skin irritation	-	0.8075	80.75%
Skin corrosion	-	0.9627	96.27%
Ames mutagenesis	-	0.5537	55.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.9196	91.96%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	-	0.8226	82.26%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6610	66.10%
Acute Oral Toxicity (c)	III	0.4192	41.92%
Estrogen receptor binding	+	0.7196	71.96%
Androgen receptor binding	+	0.7605	76.05%
Thyroid receptor binding	+	0.5460	54.60%
Glucocorticoid receptor binding	+	0.8200	82.00%
Aromatase binding	+	0.6383	63.83%
PPAR gamma	+	0.5827	58.27%
Honey bee toxicity	-	0.8925	89.25%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	93.11%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.51%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.53%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.32%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.74%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.52%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.29%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.93%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.71%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.28%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	83.33%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.17%	96.09%
CHEMBL2535	P11166	Glucose transporter	82.68%	98.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.53%	97.21%
CHEMBL4208	P20618	Proteasome component C5	81.52%	90.00%

Plants that contains it

• Zanthoxylum schinifolium

Cross-Links

• PubChem: 102011349
• LOTUS: LTS0017275
• wikiData: Q105298471