7-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-8-methoxychromen-2-one

Details

• Internal ID: d77c5f27-4d49-4cf8-b18f-a91aae227f4c
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-8-methoxychromen-2-one
• InChI: InChI=1S/C20H26O6/c1-13(5-9-16(21)20(2,3)23)11-12-25-15-8-6-14-7-10-17(22)26-18(14)19(15)24-4/h6-8,10-11,16,21,23H,5,9,12H2,1-4H3/b13-11+
• InChI Key: AGIAPQOXXWKVOJ-ACCUITESSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₆
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.17293854 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.04
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9509	95.09%
Caco-2	+	0.5792	57.92%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8419	84.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9260	92.60%
OATP1B3 inhibitior	+	0.8674	86.74%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8542	85.42%
BSEP inhibitior	+	0.9195	91.95%
P-glycoprotein inhibitior	-	0.4652	46.52%
P-glycoprotein substrate	-	0.6919	69.19%
CYP3A4 substrate	+	0.5416	54.16%
CYP2C9 substrate	-	0.8170	81.70%
CYP2D6 substrate	-	0.8130	81.30%
CYP3A4 inhibition	-	0.7473	74.73%
CYP2C9 inhibition	-	0.6642	66.42%
CYP2C19 inhibition	+	0.5348	53.48%
CYP2D6 inhibition	-	0.8672	86.72%
CYP1A2 inhibition	+	0.8522	85.22%
CYP2C8 inhibition	-	0.6094	60.94%
CYP inhibitory promiscuity	-	0.8879	88.79%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7085	70.85%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.9187	91.87%
Skin irritation	-	0.7458	74.58%
Skin corrosion	-	0.9542	95.42%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8826	88.26%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.8613	86.13%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7359	73.59%
Acute Oral Toxicity (c)	III	0.3687	36.87%
Estrogen receptor binding	+	0.8653	86.53%
Androgen receptor binding	+	0.7527	75.27%
Thyroid receptor binding	+	0.7396	73.96%
Glucocorticoid receptor binding	+	0.8330	83.30%
Aromatase binding	+	0.7331	73.31%
PPAR gamma	+	0.8175	81.75%
Honey bee toxicity	-	0.8712	87.12%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9956	99.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	94.50%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.22%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.44%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.69%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.46%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.63%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.57%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.47%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.46%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.00%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.38%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.31%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.87%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.90%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.42%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	82.10%	93.31%
CHEMBL2535	P11166	Glucose transporter	80.57%	98.75%

Plants that contains it

• Zanthoxylum schinifolium

Cross-Links

• PubChem: 5321167
• LOTUS: LTS0066789
• wikiData: Q104911769