2,6-Dimethoxychromone

Details

• Internal ID: 2b6a1dae-10df-460d-8539-8ec06d2dc0b9
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones > 2-methoxychromones
• IUPAC Name: 2,6-dimethoxychromen-4-one
• SMILES (Canonical): COC1=CC2=C(C=C1)OC(=CC2=O)OC
• SMILES (Isomeric): COC1=CC2=C(C=C1)OC(=CC2=O)OC
• InChI: InChI=1S/C11H10O4/c1-13-7-3-4-10-8(5-7)9(12)6-11(14-2)15-10/h3-6H,1-2H3
• InChI Key: VAVLITZQYCDQEZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₄
• Molecular Weight: 206.19 g/mol
• Exact Mass: 206.05790880 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.81
• H-Bond Acceptor: 4
• 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	+	0.9874	98.74%
Caco-2	+	0.7685	76.85%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5314	53.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9484	94.84%
OATP1B3 inhibitior	+	0.9729	97.29%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6628	66.28%
P-glycoprotein inhibitior	-	0.7845	78.45%
P-glycoprotein substrate	-	0.9504	95.04%
CYP3A4 substrate	-	0.5741	57.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7654	76.54%
CYP3A4 inhibition	+	0.5703	57.03%
CYP2C9 inhibition	-	0.5811	58.11%
CYP2C19 inhibition	+	0.5383	53.83%
CYP2D6 inhibition	-	0.8248	82.48%
CYP1A2 inhibition	+	0.9692	96.92%
CYP2C8 inhibition	-	0.8586	85.86%
CYP inhibitory promiscuity	+	0.5765	57.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.5640	56.40%
Eye corrosion	-	0.7886	78.86%
Eye irritation	+	0.9680	96.80%
Skin irritation	-	0.6704	67.04%
Skin corrosion	-	0.9904	99.04%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5247	52.47%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.6176	61.76%
skin sensitisation	-	0.9435	94.35%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.5605	56.05%
Acute Oral Toxicity (c)	III	0.5457	54.57%
Estrogen receptor binding	+	0.7123	71.23%
Androgen receptor binding	+	0.8311	83.11%
Thyroid receptor binding	-	0.6822	68.22%
Glucocorticoid receptor binding	-	0.6139	61.39%
Aromatase binding	+	0.7047	70.47%
PPAR gamma	-	0.5456	54.56%
Honey bee toxicity	-	0.9053	90.53%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8919	89.19%

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	97.33%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.68%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.43%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.25%	94.45%
CHEMBL1907	P15144	Aminopeptidase N	88.58%	93.31%
CHEMBL2535	P11166	Glucose transporter	88.09%	98.75%
CHEMBL2581	P07339	Cathepsin D	86.68%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.55%	94.73%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.43%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.63%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.95%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.72%	93.65%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.58%	94.80%
CHEMBL1871	P10275	Androgen Receptor	81.15%	96.43%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.07%	96.00%

Plants that contains it

• Dennettia tripetala

Cross-Links

• PubChem: 10867463
• LOTUS: LTS0137130
• wikiData: Q105283009