7-(7-Hydroperoxy-3,7-dimethylocta-2,5-dienoxy)-8-methoxychromen-2-one

Details

• Internal ID: 258a7a9c-6d5c-4907-bbb0-df3a640c89d8
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-(7-hydroperoxy-3,7-dimethylocta-2,5-dienoxy)-8-methoxychromen-2-one
• InChI: InChI=1S/C20H24O6/c1-14(6-5-12-20(2,3)26-22)11-13-24-16-9-7-15-8-10-17(21)25-18(15)19(16)23-4/h5,7-12,22H,6,13H2,1-4H3
• InChI Key: KTRDAVKVFFNWMB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₆
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.15728848 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.34
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9763	97.63%
Caco-2	+	0.6725	67.25%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7119	71.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8823	88.23%
OATP1B3 inhibitior	+	0.9014	90.14%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9878	98.78%
P-glycoprotein inhibitior	+	0.7241	72.41%
P-glycoprotein substrate	-	0.7718	77.18%
CYP3A4 substrate	+	0.5448	54.48%
CYP2C9 substrate	-	0.6381	63.81%
CYP2D6 substrate	-	0.8137	81.37%
CYP3A4 inhibition	-	0.5244	52.44%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.7028	70.28%
CYP2D6 inhibition	-	0.8298	82.98%
CYP1A2 inhibition	+	0.7319	73.19%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.5294	52.94%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6567	65.67%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.9008	90.08%
Skin irritation	-	0.7830	78.30%
Skin corrosion	-	0.9526	95.26%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8461	84.61%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.7822	78.22%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6531	65.31%
Acute Oral Toxicity (c)	III	0.5872	58.72%
Estrogen receptor binding	+	0.9354	93.54%
Androgen receptor binding	+	0.6150	61.50%
Thyroid receptor binding	+	0.6861	68.61%
Glucocorticoid receptor binding	+	0.8350	83.50%
Aromatase binding	+	0.7176	71.76%
PPAR gamma	+	0.7916	79.16%
Honey bee toxicity	-	0.8710	87.10%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
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
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.19%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.88%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	90.67%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.85%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.95%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.62%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.08%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.94%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	87.92%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.76%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.59%	96.00%
CHEMBL2535	P11166	Glucose transporter	85.23%	98.75%
CHEMBL2581	P07339	Cathepsin D	81.58%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.65%	97.21%

Plants that contains it

• Zanthoxylum schinifolium

Cross-Links

• PubChem: 162984784
• LOTUS: LTS0211134
• wikiData: Q105145940