[(2S)-2-[(E)-4-(8-methoxy-2-oxochromen-7-yl)oxy-2-methylbut-2-enyl]-5-oxo-2H-furan-4-yl]methyl acetate

Details

• Internal ID: 6daa5d4b-d645-49bc-af95-a52f98286c03
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: [(2S)-2-[(E)-4-(8-methoxy-2-oxochromen-7-yl)oxy-2-methylbut-2-enyl]-5-oxo-2H-furan-4-yl]methyl acetate
• InChI: InChI=1S/C22H22O8/c1-13(10-17-11-16(22(25)29-17)12-28-14(2)23)8-9-27-18-6-4-15-5-7-19(24)30-20(15)21(18)26-3/h4-8,11,17H,9-10,12H2,1-3H3/b13-8+/t17-/m0/s1
• InChI Key: OPKDELWFTCAHOY-YJJOXIQCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₂O₈
• Molecular Weight: 414.40 g/mol
• Exact Mass: 414.13146766 g/mol
• Topological Polar Surface Area (TPSA): 97.40 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9875	98.75%
Caco-2	+	0.5253	52.53%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7795	77.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8751	87.51%
OATP1B3 inhibitior	+	0.9378	93.78%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9279	92.79%
P-glycoprotein inhibitior	+	0.9185	91.85%
P-glycoprotein substrate	-	0.6402	64.02%
CYP3A4 substrate	+	0.6033	60.33%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.8736	87.36%
CYP3A4 inhibition	+	0.5413	54.13%
CYP2C9 inhibition	-	0.7928	79.28%
CYP2C19 inhibition	+	0.7225	72.25%
CYP2D6 inhibition	-	0.8806	88.06%
CYP1A2 inhibition	-	0.5575	55.75%
CYP2C8 inhibition	+	0.7134	71.34%
CYP inhibitory promiscuity	+	0.6365	63.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6141	61.41%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.9405	94.05%
Skin irritation	-	0.8361	83.61%
Skin corrosion	-	0.9633	96.33%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8276	82.76%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.7355	73.55%
skin sensitisation	-	0.6541	65.41%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.4708	47.08%
Acute Oral Toxicity (c)	III	0.3479	34.79%
Estrogen receptor binding	+	0.6857	68.57%
Androgen receptor binding	+	0.7602	76.02%
Thyroid receptor binding	-	0.4879	48.79%
Glucocorticoid receptor binding	+	0.8606	86.06%
Aromatase binding	-	0.5265	52.65%
PPAR gamma	+	0.6368	63.68%
Honey bee toxicity	-	0.8501	85.01%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	93.64%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.83%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.22%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.21%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.76%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.17%	86.33%
CHEMBL2535	P11166	Glucose transporter	86.53%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.43%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	84.83%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.60%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.14%	91.11%
CHEMBL3891	P07384	Calpain 1	80.06%	93.04%

Plants that contains it

• Clausena anisum-olens

Cross-Links

• PubChem: 163191174
• LOTUS: LTS0033548
• wikiData: Q105196403