1-[2-Methoxy-3-(3-methylbut-2-enyl)-4-oxochromen-5-yl]ethyl acetate

Details

• Internal ID: 272d1d2b-1d8e-495f-b0f1-c9b0184866ff
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones > 2-methoxychromones
• IUPAC Name: 1-[2-methoxy-3-(3-methylbut-2-enyl)-4-oxochromen-5-yl]ethyl acetate
• InChI: InChI=1S/C19H22O5/c1-11(2)9-10-15-18(21)17-14(12(3)23-13(4)20)7-6-8-16(17)24-19(15)22-5/h6-9,12H,10H2,1-5H3
• InChI Key: HLAFQWTXYYSEBD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₅
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.14672380 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.93
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.8310	83.10%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6877	68.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9134	91.34%
OATP1B3 inhibitior	+	0.9364	93.64%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7878	78.78%
P-glycoprotein inhibitior	+	0.7383	73.83%
P-glycoprotein substrate	-	0.7170	71.70%
CYP3A4 substrate	+	0.5504	55.04%
CYP2C9 substrate	+	0.5892	58.92%
CYP2D6 substrate	-	0.8636	86.36%
CYP3A4 inhibition	-	0.7844	78.44%
CYP2C9 inhibition	+	0.6125	61.25%
CYP2C19 inhibition	+	0.7762	77.62%
CYP2D6 inhibition	-	0.8359	83.59%
CYP1A2 inhibition	+	0.8574	85.74%
CYP2C8 inhibition	-	0.8283	82.83%
CYP inhibitory promiscuity	+	0.8382	83.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9713	97.13%
Carcinogenicity (trinary)	Non-required	0.6365	63.65%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.7692	76.92%
Skin irritation	-	0.7996	79.96%
Skin corrosion	-	0.9726	97.26%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6262	62.62%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	-	0.5224	52.24%
skin sensitisation	-	0.8076	80.76%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6579	65.79%
Acute Oral Toxicity (c)	III	0.7189	71.89%
Estrogen receptor binding	+	0.7259	72.59%
Androgen receptor binding	+	0.5972	59.72%
Thyroid receptor binding	-	0.5185	51.85%
Glucocorticoid receptor binding	+	0.8045	80.45%
Aromatase binding	+	0.5523	55.23%
PPAR gamma	+	0.8247	82.47%
Honey bee toxicity	-	0.7901	79.01%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9970	99.70%

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	97.81%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.55%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.08%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.30%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	93.42%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.11%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.21%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.80%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.28%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.17%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.01%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.16%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.06%	94.00%

Plants that contains it

• Bothriocline longipes

Cross-Links

• PubChem: 162988660
• LOTUS: LTS0105098
• wikiData: Q105030052