4-Methoxy-3,5-dimethylchromen-2-one

Details

• Internal ID: 118b6ddb-ca05-4dd9-8f63-32e32398a7a8
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 4-methoxy-3,5-dimethylchromen-2-one
• SMILES (Canonical): CC1=C2C(=CC=C1)OC(=O)C(=C2OC)C
• SMILES (Isomeric): CC1=C2C(=CC=C1)OC(=O)C(=C2OC)C
• InChI: InChI=1S/C12H12O3/c1-7-5-4-6-9-10(7)11(14-3)8(2)12(13)15-9/h4-6H,1-3H3
• InChI Key: XGEYOGHILMHPDG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₃
• Molecular Weight: 204.22 g/mol
• Exact Mass: 204.078644241 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 3
• 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	+	0.9929	99.29%
Caco-2	+	0.6083	60.83%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6722	67.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9606	96.06%
OATP1B3 inhibitior	+	0.9926	99.26%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8722	87.22%
P-glycoprotein inhibitior	-	0.8912	89.12%
P-glycoprotein substrate	-	0.9437	94.37%
CYP3A4 substrate	-	0.5655	56.55%
CYP2C9 substrate	-	0.7010	70.10%
CYP2D6 substrate	-	0.8488	84.88%
CYP3A4 inhibition	-	0.9222	92.22%
CYP2C9 inhibition	-	0.8753	87.53%
CYP2C19 inhibition	-	0.7030	70.30%
CYP2D6 inhibition	-	0.9603	96.03%
CYP1A2 inhibition	+	0.9812	98.12%
CYP2C8 inhibition	-	0.8771	87.71%
CYP inhibitory promiscuity	+	0.5351	53.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.5637	56.37%
Eye corrosion	-	0.9173	91.73%
Eye irritation	+	0.7053	70.53%
Skin irritation	-	0.6859	68.59%
Skin corrosion	-	0.9889	98.89%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5435	54.35%
Micronuclear	+	0.7559	75.59%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.9419	94.19%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.5847	58.47%
Acute Oral Toxicity (c)	II	0.5528	55.28%
Estrogen receptor binding	+	0.5965	59.65%
Androgen receptor binding	-	0.6555	65.55%
Thyroid receptor binding	-	0.7332	73.32%
Glucocorticoid receptor binding	-	0.6135	61.35%
Aromatase binding	+	0.6449	64.49%
PPAR gamma	-	0.4933	49.33%
Honey bee toxicity	-	0.8375	83.75%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9445	94.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.43%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.31%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	90.92%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	90.01%	93.65%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.99%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.63%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.55%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	87.55%	93.31%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.14%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.51%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.37%	89.00%

Plants that contains it

• Clutia abyssinica

Cross-Links

• PubChem: 14804140
• LOTUS: LTS0265108
• wikiData: Q105327553