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

Details

• Internal ID: 180662cc-302c-4165-9e0d-abf3cdc36053
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 1-[4-methoxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl acetate
• InChI: InChI=1S/C19H22O5/c1-11(2)9-10-15-18(22-5)17-14(12(3)23-13(4)20)7-6-8-16(17)24-19(15)21/h6-9,12H,10H2,1-5H3
• InChI Key: FCXUIOBQLPTPLC-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: 3.60
• 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	+	0.8550	85.50%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6877	68.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8751	87.51%
OATP1B3 inhibitior	+	0.9364	93.64%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8379	83.79%
P-glycoprotein inhibitior	+	0.7814	78.14%
P-glycoprotein substrate	-	0.7559	75.59%
CYP3A4 substrate	+	0.5477	54.77%
CYP2C9 substrate	-	0.6133	61.33%
CYP2D6 substrate	-	0.8522	85.22%
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	-	0.8349	83.49%
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	-	0.8290	82.90%
Skin irritation	-	0.7996	79.96%
Skin corrosion	-	0.9726	97.26%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5996	59.96%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5276	52.76%
skin sensitisation	-	0.8076	80.76%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6893	68.93%
Acute Oral Toxicity (c)	III	0.7189	71.89%
Estrogen receptor binding	+	0.7394	73.94%
Androgen receptor binding	+	0.5669	56.69%
Thyroid receptor binding	-	0.5520	55.20%
Glucocorticoid receptor binding	+	0.8166	81.66%
Aromatase binding	+	0.5305	53.05%
PPAR gamma	+	0.7882	78.82%
Honey bee toxicity	-	0.8275	82.75%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
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	97.69%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.88%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.13%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.05%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	95.92%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.96%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.82%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.91%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.73%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.97%	94.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.29%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.25%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.22%	99.23%

Plants that contains it

• Bothriocline longipes

Cross-Links

• PubChem: 162873555
• LOTUS: LTS0215236
• wikiData: Q104993431