1-(7-Hydroxy-2-methoxy-2-methylchromen-6-yl)ethanone

Details

• Internal ID: b61a57e0-a7ed-4090-9370-e676b31aa3ad
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: 1-(7-hydroxy-2-methoxy-2-methylchromen-6-yl)ethanone
• SMILES (Canonical): CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)OC)O
• SMILES (Isomeric): CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)OC)O
• InChI: InChI=1S/C13H14O4/c1-8(14)10-6-9-4-5-13(2,16-3)17-12(9)7-11(10)15/h4-7,15H,1-3H3
• InChI Key: LGLLPBUCSIYJEV-UHFFFAOYSA-N
• Popularity: 0 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): 55.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9707	97.07%
Caco-2	+	0.8419	84.19%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6859	68.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9345	93.45%
OATP1B3 inhibitior	+	0.9822	98.22%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6252	62.52%
P-glycoprotein inhibitior	-	0.9323	93.23%
P-glycoprotein substrate	-	0.8588	85.88%
CYP3A4 substrate	+	0.5288	52.88%
CYP2C9 substrate	-	0.8035	80.35%
CYP2D6 substrate	-	0.8652	86.52%
CYP3A4 inhibition	-	0.6105	61.05%
CYP2C9 inhibition	-	0.9531	95.31%
CYP2C19 inhibition	-	0.7670	76.70%
CYP2D6 inhibition	-	0.9298	92.98%
CYP1A2 inhibition	+	0.5293	52.93%
CYP2C8 inhibition	-	0.5749	57.49%
CYP inhibitory promiscuity	-	0.5719	57.19%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Danger	0.4890	48.90%
Eye corrosion	-	0.9596	95.96%
Eye irritation	+	0.8094	80.94%
Skin irritation	-	0.6323	63.23%
Skin corrosion	-	0.9810	98.10%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6549	65.49%
Micronuclear	+	0.7459	74.59%
Hepatotoxicity	-	0.6301	63.01%
skin sensitisation	-	0.8966	89.66%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.6394	63.94%
Acute Oral Toxicity (c)	II	0.6735	67.35%
Estrogen receptor binding	+	0.7770	77.70%
Androgen receptor binding	-	0.7561	75.61%
Thyroid receptor binding	+	0.5487	54.87%
Glucocorticoid receptor binding	-	0.4831	48.31%
Aromatase binding	+	0.6053	60.53%
PPAR gamma	+	0.7220	72.20%
Honey bee toxicity	-	0.8868	88.68%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9501	95.01%

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	97.91%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.81%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.76%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.18%	85.14%
CHEMBL2581	P07339	Cathepsin D	88.48%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.46%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.42%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.02%	92.94%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.61%	91.07%
CHEMBL3401	O75469	Pregnane X receptor	84.40%	94.73%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	83.33%	95.52%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.27%	93.65%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.24%	94.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.31%	82.38%

Plants that contains it

• Ageratina ixiocladon

Cross-Links

• PubChem: 162878906
• LOTUS: LTS0177377
• wikiData: Q105151450