6,7-Methylendioxychromon

Details

• Internal ID: a9969374-2092-4389-ae04-dd3755ec9502
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: [1,3]dioxolo[4,5-g]chromen-8-one
• InChI: InChI=1S/C10H6O4/c11-7-1-2-12-8-4-10-9(3-6(7)8)13-5-14-10/h1-4H,5H2
• InChI Key: ZPPHFUACQVCJTO-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₆O₄
• Molecular Weight: 190.15 g/mol
• Exact Mass: 190.02660867 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.52
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.8681	86.81%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6890	68.90%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9731	97.31%
OATP1B3 inhibitior	+	0.9573	95.73%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8841	88.41%
P-glycoprotein inhibitior	-	0.9184	91.84%
P-glycoprotein substrate	-	0.9847	98.47%
CYP3A4 substrate	-	0.6428	64.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8291	82.91%
CYP3A4 inhibition	+	0.8108	81.08%
CYP2C9 inhibition	+	0.6232	62.32%
CYP2C19 inhibition	+	0.7383	73.83%
CYP2D6 inhibition	+	0.7389	73.89%
CYP1A2 inhibition	+	0.9053	90.53%
CYP2C8 inhibition	-	0.9421	94.21%
CYP inhibitory promiscuity	+	0.7229	72.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4927	49.27%
Eye corrosion	-	0.9583	95.83%
Eye irritation	+	0.9889	98.89%
Skin irritation	+	0.5252	52.52%
Skin corrosion	-	0.9612	96.12%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6434	64.34%
Micronuclear	+	0.7874	78.74%
Hepatotoxicity	+	0.6698	66.98%
skin sensitisation	-	0.6041	60.41%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5683	56.83%
Acute Oral Toxicity (c)	III	0.5130	51.30%
Estrogen receptor binding	-	0.5638	56.38%
Androgen receptor binding	+	0.5709	57.09%
Thyroid receptor binding	-	0.6535	65.35%
Glucocorticoid receptor binding	-	0.6483	64.83%
Aromatase binding	+	0.7718	77.18%
PPAR gamma	+	0.6165	61.65%
Honey bee toxicity	-	0.8517	85.17%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5053	50.53%
Fish aquatic toxicity	+	0.9164	91.64%

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	98.30%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.15%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.51%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.31%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	91.81%	91.49%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.45%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	89.27%	94.73%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	88.37%	80.96%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.07%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.03%	98.95%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	84.02%	82.67%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.08%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.67%	86.33%

Plants that contains it

• Salicornia maritima

Cross-Links

• PubChem: 91665905
• LOTUS: LTS0102563
• wikiData: Q105381079