4-Methoxy-8,8-dimethyl-[1,3]dioxolo[4,5-h]chromene

Details

• Internal ID: 4717448b-8667-42ea-b63a-fa4099d0c114
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 4-methoxy-8,8-dimethyl-[1,3]dioxolo[4,5-h]chromene
• InChI: InChI=1S/C13H14O4/c1-13(2)5-4-8-6-9(14-3)11-12(10(8)17-13)16-7-15-11/h4-6H,7H2,1-3H3
• InChI Key: GCYOSVGQZCADOK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₄
• Molecular Weight: 234.25 g/mol
• Exact Mass: 234.08920892 g/mol
• Topological Polar Surface Area (TPSA): 36.90 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.61
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9853	98.53%
Caco-2	+	0.8910	89.10%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6755	67.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9490	94.90%
OATP1B3 inhibitior	+	0.9501	95.01%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6134	61.34%
P-glycoprotein inhibitior	-	0.9234	92.34%
P-glycoprotein substrate	-	0.7626	76.26%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.5652	56.52%
CYP2D6 substrate	-	0.7325	73.25%
CYP3A4 inhibition	+	0.8913	89.13%
CYP2C9 inhibition	+	0.5478	54.78%
CYP2C19 inhibition	+	0.8765	87.65%
CYP2D6 inhibition	+	0.8006	80.06%
CYP1A2 inhibition	+	0.6694	66.94%
CYP2C8 inhibition	-	0.7312	73.12%
CYP inhibitory promiscuity	+	0.9041	90.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.3624	36.24%
Eye corrosion	-	0.9820	98.20%
Eye irritation	+	0.9013	90.13%
Skin irritation	-	0.7871	78.71%
Skin corrosion	-	0.9548	95.48%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4929	49.29%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.5013	50.13%
skin sensitisation	-	0.6127	61.27%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.7018	70.18%
Acute Oral Toxicity (c)	III	0.5365	53.65%
Estrogen receptor binding	+	0.7570	75.70%
Androgen receptor binding	-	0.6187	61.87%
Thyroid receptor binding	-	0.5411	54.11%
Glucocorticoid receptor binding	-	0.6162	61.62%
Aromatase binding	-	0.6621	66.21%
PPAR gamma	+	0.6515	65.15%
Honey bee toxicity	-	0.8617	86.17%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9092	90.92%

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	98.09%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.32%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.67%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.58%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.79%	94.45%
CHEMBL4208	P20618	Proteasome component C5	87.77%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.70%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.29%	94.00%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	86.10%	82.67%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.32%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.04%	97.14%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.60%	89.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.83%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.53%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.01%	89.00%

Plants that contains it

• Myriactis humilis

Cross-Links

• PubChem: 11564904
• LOTUS: LTS0157453
• wikiData: Q105006570