[8-(2-Acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] propanoate

Details

• Internal ID: 0bdceacc-609b-4444-90b9-0aabb6ce138e
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins
• IUPAC Name: [8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] propanoate
• InChI: InChI=1S/C19H20O7/c1-5-13(21)24-17-15-12(23-18(17)19(3,4)26-10(2)20)8-6-11-7-9-14(22)25-16(11)15/h6-9,17-18H,5H2,1-4H3
• InChI Key: YPBNKPNGOBYSJH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₇
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.12090297 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 7
• 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	+	0.9850	98.50%
Caco-2	+	0.5096	50.96%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7103	71.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9098	90.98%
OATP1B3 inhibitior	+	0.9457	94.57%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8149	81.49%
P-glycoprotein inhibitior	+	0.8105	81.05%
P-glycoprotein substrate	-	0.6789	67.89%
CYP3A4 substrate	+	0.5382	53.82%
CYP2C9 substrate	-	0.8149	81.49%
CYP2D6 substrate	-	0.8380	83.80%
CYP3A4 inhibition	-	0.6817	68.17%
CYP2C9 inhibition	-	0.5487	54.87%
CYP2C19 inhibition	+	0.6420	64.20%
CYP2D6 inhibition	-	0.9289	92.89%
CYP1A2 inhibition	-	0.6045	60.45%
CYP2C8 inhibition	-	0.6252	62.52%
CYP inhibitory promiscuity	+	0.5344	53.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4323	43.23%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9430	94.30%
Skin irritation	-	0.8397	83.97%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8132	81.32%
Micronuclear	+	0.5359	53.59%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.7549	75.49%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7733	77.33%
Acute Oral Toxicity (c)	III	0.6197	61.97%
Estrogen receptor binding	+	0.7198	71.98%
Androgen receptor binding	+	0.6830	68.30%
Thyroid receptor binding	-	0.5389	53.89%
Glucocorticoid receptor binding	+	0.7734	77.34%
Aromatase binding	+	0.5729	57.29%
PPAR gamma	+	0.5842	58.42%
Honey bee toxicity	-	0.8220	82.20%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9807	98.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.66%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.80%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.56%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.94%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.80%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.62%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.70%	91.11%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.47%	95.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.04%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.66%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	80.33%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.32%	89.00%

Plants that contains it

• Angelica edulis

Cross-Links

• PubChem: 131753064
• LOTUS: LTS0168524
• wikiData: Q105351629