7-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-8-methoxychromen-2-one

Details

• Internal ID: 4ce9b1a6-3743-4515-b2ec-9cdbd6c4f940
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-8-methoxychromen-2-one
• InChI: InChI=1S/C20H24O5/c1-13(5-9-16-20(2,3)25-16)11-12-23-15-8-6-14-7-10-17(21)24-18(14)19(15)22-4/h6-8,10-11,16H,5,9,12H2,1-4H3/b13-11+
• InChI Key: KZSNOTJYLLULDB-ACCUITESSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₅
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.16237386 g/mol
• Topological Polar Surface Area (TPSA): 57.30 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.08
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9799	97.99%
Caco-2	+	0.6448	64.48%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8182	81.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9226	92.26%
OATP1B3 inhibitior	+	0.9427	94.27%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9083	90.83%
P-glycoprotein inhibitior	+	0.6718	67.18%
P-glycoprotein substrate	-	0.7414	74.14%
CYP3A4 substrate	+	0.5453	54.53%
CYP2C9 substrate	-	0.6435	64.35%
CYP2D6 substrate	-	0.8183	81.83%
CYP3A4 inhibition	-	0.7264	72.64%
CYP2C9 inhibition	-	0.7767	77.67%
CYP2C19 inhibition	+	0.5324	53.24%
CYP2D6 inhibition	-	0.8387	83.87%
CYP1A2 inhibition	+	0.5902	59.02%
CYP2C8 inhibition	+	0.5460	54.60%
CYP inhibitory promiscuity	-	0.6450	64.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6637	66.37%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9236	92.36%
Skin irritation	-	0.7872	78.72%
Skin corrosion	-	0.9597	95.97%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8869	88.69%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	-	0.7750	77.50%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6896	68.96%
Acute Oral Toxicity (c)	III	0.3781	37.81%
Estrogen receptor binding	+	0.8409	84.09%
Androgen receptor binding	+	0.8167	81.67%
Thyroid receptor binding	+	0.6466	64.66%
Glucocorticoid receptor binding	+	0.8252	82.52%
Aromatase binding	+	0.7380	73.80%
PPAR gamma	+	0.7366	73.66%
Honey bee toxicity	-	0.8451	84.51%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9964	99.64%

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	93.10%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.23%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.50%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	89.98%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.99%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.54%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.31%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.28%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.12%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.61%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.59%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.41%	96.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.04%	90.24%

Plants that contains it

• Zanthoxylum schinifolium

Cross-Links

• PubChem: 5317135
• LOTUS: LTS0004482
• wikiData: Q105148420