1-(5,6,7-Trimethoxy-2,2-dimethylchromen-8-yl)ethanone

Details

• Internal ID: 33634c1c-329f-4d14-815a-402121700dcf
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 1-(5,6,7-trimethoxy-2,2-dimethylchromen-8-yl)ethanone
• SMILES (Canonical): CC(=O)C1=C(C(=C(C2=C1OC(C=C2)(C)C)OC)OC)OC
• SMILES (Isomeric): CC(=O)C1=C(C(=C(C2=C1OC(C=C2)(C)C)OC)OC)OC
• InChI: InChI=1S/C16H20O5/c1-9(17)11-12-10(7-8-16(2,3)21-12)13(18-4)15(20-6)14(11)19-5/h7-8H,1-6H3
• InChI Key: IYWVIZRLBKWRIF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₅
• Molecular Weight: 292.33 g/mol
• Exact Mass: 292.13107373 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.10
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.7407	74.07%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6423	64.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9112	91.12%
OATP1B3 inhibitior	+	0.9923	99.23%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5683	56.83%
P-glycoprotein inhibitior	-	0.8054	80.54%
P-glycoprotein substrate	-	0.9184	91.84%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.7868	78.68%
CYP3A4 inhibition	+	0.8265	82.65%
CYP2C9 inhibition	-	0.8812	88.12%
CYP2C19 inhibition	+	0.8459	84.59%
CYP2D6 inhibition	-	0.7354	73.54%
CYP1A2 inhibition	+	0.9363	93.63%
CYP2C8 inhibition	-	0.8408	84.08%
CYP inhibitory promiscuity	+	0.7623	76.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4671	46.71%
Eye corrosion	-	0.9605	96.05%
Eye irritation	+	0.9060	90.60%
Skin irritation	-	0.7497	74.97%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	+	0.5130	51.30%
Human Ether-a-go-go-Related Gene inhibition	-	0.4161	41.61%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	-	0.5203	52.03%
skin sensitisation	-	0.7934	79.34%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.5648	56.48%
Acute Oral Toxicity (c)	II	0.5006	50.06%
Estrogen receptor binding	+	0.8363	83.63%
Androgen receptor binding	-	0.7512	75.12%
Thyroid receptor binding	+	0.5882	58.82%
Glucocorticoid receptor binding	+	0.5505	55.05%
Aromatase binding	-	0.4908	49.08%
PPAR gamma	+	0.7205	72.05%
Honey bee toxicity	-	0.8778	87.78%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7055	70.55%
Fish aquatic toxicity	+	0.9404	94.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.51%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.35%	96.09%
CHEMBL4208	P20618	Proteasome component C5	87.85%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.52%	85.14%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.41%	85.30%
CHEMBL340	P08684	Cytochrome P450 3A4	83.46%	91.19%

Plants that contains it

• Melicope pteleifolia

Cross-Links

• PubChem: 12305924
• LOTUS: LTS0108344
• wikiData: Q105123022