7-[4-[4-(hydroxymethyl)-5-oxo-2H-furan-2-yl]-3-methylbut-2-enoxy]-8-methoxychromen-2-one

Details

• Internal ID: 85cece39-9fc5-4af8-9e14-bd67e8eb83d8
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-[4-[4-(hydroxymethyl)-5-oxo-2H-furan-2-yl]-3-methylbut-2-enoxy]-8-methoxychromen-2-one
• InChI: InChI=1S/C20H20O7/c1-12(9-15-10-14(11-21)20(23)26-15)7-8-25-16-5-3-13-4-6-17(22)27-18(13)19(16)24-2/h3-7,10,15,21H,8-9,11H2,1-2H3
• InChI Key: HACQBASUCUIDNQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₇
• Molecular Weight: 372.40 g/mol
• Exact Mass: 372.12090297 g/mol
• Topological Polar Surface Area (TPSA): 91.30 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9779	97.79%
Caco-2	+	0.5512	55.12%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7902	79.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8949	89.49%
OATP1B3 inhibitior	+	0.9298	92.98%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8312	83.12%
P-glycoprotein inhibitior	+	0.7672	76.72%
P-glycoprotein substrate	-	0.6387	63.87%
CYP3A4 substrate	+	0.5670	56.70%
CYP2C9 substrate	-	0.6104	61.04%
CYP2D6 substrate	-	0.8498	84.98%
CYP3A4 inhibition	+	0.5428	54.28%
CYP2C9 inhibition	-	0.8474	84.74%
CYP2C19 inhibition	+	0.5111	51.11%
CYP2D6 inhibition	-	0.8722	87.22%
CYP1A2 inhibition	-	0.7161	71.61%
CYP2C8 inhibition	+	0.5806	58.06%
CYP inhibitory promiscuity	-	0.5592	55.92%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6240	62.40%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9463	94.63%
Skin irritation	-	0.8131	81.31%
Skin corrosion	-	0.9577	95.77%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8166	81.66%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.7677	76.77%
skin sensitisation	-	0.6965	69.65%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6668	66.68%
Acute Oral Toxicity (c)	III	0.3567	35.67%
Estrogen receptor binding	+	0.8363	83.63%
Androgen receptor binding	+	0.7125	71.25%
Thyroid receptor binding	-	0.5779	57.79%
Glucocorticoid receptor binding	+	0.8345	83.45%
Aromatase binding	+	0.5626	56.26%
PPAR gamma	+	0.5802	58.02%
Honey bee toxicity	-	0.8566	85.66%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9946	99.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.27%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.14%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.11%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.20%	96.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.91%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.29%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.27%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.52%	91.11%
CHEMBL2535	P11166	Glucose transporter	81.41%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.37%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.16%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.45%	94.45%

Plants that contains it

• Clausena excavata

Cross-Links

• PubChem: 73103929
• LOTUS: LTS0162860
• wikiData: Q105024790