4,5-Dimethoxy-[1,3]dioxolo[4,5-f]chromen-7-one

Details

• Internal ID: 5060336b-766a-49b8-928d-68ede5025401
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 4,5-dimethoxy-[1,3]dioxolo[4,5-f]chromen-7-one
• InChI: InChI=1S/C12H10O6/c1-14-10-9-6(3-4-7(13)18-9)8-12(11(10)15-2)17-5-16-8/h3-4H,5H2,1-2H3
• InChI Key: XBHAJSJAMTWTMN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₆
• Molecular Weight: 250.20 g/mol
• Exact Mass: 250.04773803 g/mol
• Topological Polar Surface Area (TPSA): 63.20 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.54
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9851	98.51%
Caco-2	+	0.6979	69.79%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6900	69.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9649	96.49%
OATP1B3 inhibitior	+	0.9598	95.98%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6863	68.63%
P-glycoprotein inhibitior	-	0.8543	85.43%
P-glycoprotein substrate	-	0.9198	91.98%
CYP3A4 substrate	-	0.6173	61.73%
CYP2C9 substrate	-	0.8464	84.64%
CYP2D6 substrate	-	0.8373	83.73%
CYP3A4 inhibition	+	0.9227	92.27%
CYP2C9 inhibition	+	0.8280	82.80%
CYP2C19 inhibition	+	0.9651	96.51%
CYP2D6 inhibition	+	0.8600	86.00%
CYP1A2 inhibition	+	0.7606	76.06%
CYP2C8 inhibition	-	0.8856	88.56%
CYP inhibitory promiscuity	+	0.9157	91.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4882	48.82%
Eye corrosion	-	0.9673	96.73%
Eye irritation	+	0.8359	83.59%
Skin irritation	-	0.7369	73.69%
Skin corrosion	-	0.9689	96.89%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5862	58.62%
Micronuclear	+	0.7774	77.74%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.6420	64.20%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6150	61.50%
Acute Oral Toxicity (c)	III	0.5944	59.44%
Estrogen receptor binding	+	0.7598	75.98%
Androgen receptor binding	+	0.5821	58.21%
Thyroid receptor binding	-	0.6096	60.96%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.4895	48.95%
PPAR gamma	-	0.5194	51.94%
Honey bee toxicity	-	0.8668	86.68%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9300	93.00%

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	96.78%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	96.16%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.27%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.20%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.16%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.88%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.11%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.13%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.06%	92.62%

Plants that contains it

• Ruta pinnata

Cross-Links

• PubChem: 102207776
• LOTUS: LTS0098012
• wikiData: Q105324474