(5-Oxo-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl) acetate

Details

• Internal ID: 59d7601d-b2a1-42e3-a6c9-061d1c5c01a1
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: (5-oxo-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl) acetate
• InChI: InChI=1S/C15H14O5/c1-9(16)18-15-13(10-5-3-2-4-6-10)19-11-7-8-12(17)20-14(11)15/h2-8,11,13-15H,1H3
• InChI Key: PQTDQVRTMJEDLP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₅
• Molecular Weight: 274.27 g/mol
• Exact Mass: 274.08412354 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.54
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.5523	55.23%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7282	72.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8228	82.28%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7447	74.47%
P-glycoprotein inhibitior	-	0.7986	79.86%
P-glycoprotein substrate	-	0.9466	94.66%
CYP3A4 substrate	+	0.5082	50.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8960	89.60%
CYP3A4 inhibition	+	0.5830	58.30%
CYP2C9 inhibition	-	0.5684	56.84%
CYP2C19 inhibition	+	0.6841	68.41%
CYP2D6 inhibition	-	0.8493	84.93%
CYP1A2 inhibition	+	0.5203	52.03%
CYP2C8 inhibition	-	0.8196	81.96%
CYP inhibitory promiscuity	+	0.7582	75.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.4780	47.80%
Eye corrosion	-	0.9448	94.48%
Eye irritation	-	0.4870	48.70%
Skin irritation	-	0.6677	66.77%
Skin corrosion	-	0.9377	93.77%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5904	59.04%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.6786	67.86%
skin sensitisation	-	0.7795	77.95%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5363	53.63%
Acute Oral Toxicity (c)	III	0.5558	55.58%
Estrogen receptor binding	-	0.6395	63.95%
Androgen receptor binding	-	0.6582	65.82%
Thyroid receptor binding	-	0.7264	72.64%
Glucocorticoid receptor binding	-	0.7343	73.43%
Aromatase binding	-	0.6087	60.87%
PPAR gamma	-	0.6995	69.95%
Honey bee toxicity	-	0.8722	87.22%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9666	96.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.08%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.76%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.94%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	91.89%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.53%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.37%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.93%	94.08%
CHEMBL3401	O75469	Pregnane X receptor	87.62%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.25%	99.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.04%	94.62%
CHEMBL5028	O14672	ADAM10	81.25%	97.50%

Plants that contains it

• Goniothalamus undulatus

Cross-Links

• PubChem: 13872812
• LOTUS: LTS0057452
• wikiData: Q105213439