5H-1,3-Dioxolo[4,5-g][2]benzopyran-5-one, 7-propyl-

Details

• Internal ID: 8b604ceb-ec9c-49db-8509-85926aba2149
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 7-propyl-[1,3]dioxolo[4,5-g]isochromen-5-one
• InChI: InChI=1S/C13H12O4/c1-2-3-9-4-8-5-11-12(16-7-15-11)6-10(8)13(14)17-9/h4-6H,2-3,7H2,1H3
• InChI Key: UQMOOBFMUJITLL-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₄
• Molecular Weight: 232.23 g/mol
• Exact Mass: 232.07355886 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.47
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 163597-63-5
• DTXSID80468088
• 6,7-(methylenedioxy)-3-propylisocoumarin

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9916	99.16%
Caco-2	+	0.8949	89.49%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8027	80.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9466	94.66%
OATP1B3 inhibitior	+	0.9511	95.11%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5753	57.53%
P-glycoprotein inhibitior	-	0.8003	80.03%
P-glycoprotein substrate	-	0.8272	82.72%
CYP3A4 substrate	-	0.6082	60.82%
CYP2C9 substrate	-	0.5890	58.90%
CYP2D6 substrate	-	0.8688	86.88%
CYP3A4 inhibition	+	0.6563	65.63%
CYP2C9 inhibition	+	0.7313	73.13%
CYP2C19 inhibition	+	0.8586	85.86%
CYP2D6 inhibition	-	0.5606	56.06%
CYP1A2 inhibition	+	0.9249	92.49%
CYP2C8 inhibition	-	0.8837	88.37%
CYP inhibitory promiscuity	+	0.6834	68.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Warning	0.4367	43.67%
Eye corrosion	-	0.9777	97.77%
Eye irritation	+	0.8043	80.43%
Skin irritation	-	0.7706	77.06%
Skin corrosion	-	0.9491	94.91%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4668	46.68%
Micronuclear	-	0.6526	65.26%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.6666	66.66%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.4849	48.49%
Acute Oral Toxicity (c)	III	0.7798	77.98%
Estrogen receptor binding	+	0.8088	80.88%
Androgen receptor binding	+	0.6023	60.23%
Thyroid receptor binding	-	0.5795	57.95%
Glucocorticoid receptor binding	+	0.6402	64.02%
Aromatase binding	+	0.8011	80.11%
PPAR gamma	+	0.5909	59.09%
Honey bee toxicity	-	0.9263	92.63%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9233	92.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.91%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.12%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.97%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	94.89%	89.63%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.65%	94.80%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.95%	85.30%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.32%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.99%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	87.80%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.69%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.50%	89.34%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.24%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.17%	94.00%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	82.68%	85.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.49%	96.95%

Plants that contains it

• Xyris indica

Cross-Links

• PubChem: 11528753
• LOTUS: LTS0175169
• wikiData: Q82295188