6,7-dimethoxy-2-methyl-2-(2-methylprop-1-enyl)-3H-chromen-4-one

Details

• Internal ID: 337a33b9-6dc6-4c96-a6ff-a0f7eec02cf8
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 6,7-dimethoxy-2-methyl-2-(2-methylprop-1-enyl)-3H-chromen-4-one
• InChI: InChI=1S/C16H20O4/c1-10(2)8-16(3)9-12(17)11-6-14(18-4)15(19-5)7-13(11)20-16/h6-8H,9H2,1-5H3
• InChI Key: LLNKAHBRQQGBBK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₄
• Molecular Weight: 276.33 g/mol
• Exact Mass: 276.13615911 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.39
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.9565	95.65%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6332	63.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9168	91.68%
OATP1B3 inhibitior	+	0.9781	97.81%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.4774	47.74%
P-glycoprotein inhibitior	-	0.8154	81.54%
P-glycoprotein substrate	-	0.8666	86.66%
CYP3A4 substrate	+	0.5331	53.31%
CYP2C9 substrate	-	0.8008	80.08%
CYP2D6 substrate	-	0.7156	71.56%
CYP3A4 inhibition	+	0.7831	78.31%
CYP2C9 inhibition	-	0.6354	63.54%
CYP2C19 inhibition	+	0.9071	90.71%
CYP2D6 inhibition	-	0.7400	74.00%
CYP1A2 inhibition	+	0.8183	81.83%
CYP2C8 inhibition	-	0.8410	84.10%
CYP inhibitory promiscuity	+	0.7359	73.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9718	97.18%
Carcinogenicity (trinary)	Non-required	0.5581	55.81%
Eye corrosion	-	0.9855	98.55%
Eye irritation	+	0.7101	71.01%
Skin irritation	-	0.7751	77.51%
Skin corrosion	-	0.9634	96.34%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4695	46.95%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	-	0.6038	60.38%
skin sensitisation	-	0.6574	65.74%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.7746	77.46%
Acute Oral Toxicity (c)	III	0.6088	60.88%
Estrogen receptor binding	+	0.6317	63.17%
Androgen receptor binding	-	0.8016	80.16%
Thyroid receptor binding	+	0.6161	61.61%
Glucocorticoid receptor binding	+	0.5453	54.53%
Aromatase binding	+	0.7547	75.47%
PPAR gamma	+	0.5218	52.18%
Honey bee toxicity	-	0.7218	72.18%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9572	95.72%

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	97.43%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.33%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.23%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.94%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.77%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.23%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.10%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.65%	89.00%
CHEMBL4208	P20618	Proteasome component C5	88.35%	90.00%
CHEMBL2581	P07339	Cathepsin D	86.68%	98.95%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.72%	89.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.76%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.53%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.87%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.55%	94.00%

Plants that contains it

• Ageratum conyzoides

Cross-Links

• PubChem: 100926760
• LOTUS: LTS0188729
• wikiData: Q105153586