[(3E)-2-oxo-3-(5-oxofuran-2-ylidene)propyl] benzoate

Details

• Internal ID: a33282e2-9011-4229-921b-89431bd4133d
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(3E)-2-oxo-3-(5-oxofuran-2-ylidene)propyl] benzoate
• SMILES (Canonical): C1=CC=C(C=C1)C(=O)OCC(=O)C=C2C=CC(=O)O2
• SMILES (Isomeric): C1=CC=C(C=C1)C(=O)OCC(=O)/C=C/2\C=CC(=O)O2
• InChI: InChI=1S/C14H10O5/c15-11(8-12-6-7-13(16)19-12)9-18-14(17)10-4-2-1-3-5-10/h1-8H,9H2/b12-8+
• InChI Key: RMGZBKKDFZICCQ-XYOKQWHBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₅
• Molecular Weight: 258.23 g/mol
• Exact Mass: 258.05282342 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.41
• H-Bond Acceptor: 5
• 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	+	0.9874	98.74%
Caco-2	-	0.5815	58.15%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8274	82.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9330	93.30%
OATP1B3 inhibitior	+	0.9411	94.11%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6571	65.71%
P-glycoprotein inhibitior	-	0.9198	91.98%
P-glycoprotein substrate	-	0.9673	96.73%
CYP3A4 substrate	-	0.6150	61.50%
CYP2C9 substrate	-	0.8105	81.05%
CYP2D6 substrate	-	0.8870	88.70%
CYP3A4 inhibition	-	0.9176	91.76%
CYP2C9 inhibition	-	0.7579	75.79%
CYP2C19 inhibition	-	0.5358	53.58%
CYP2D6 inhibition	-	0.9127	91.27%
CYP1A2 inhibition	+	0.6080	60.80%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.6268	62.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8771	87.71%
Carcinogenicity (trinary)	Non-required	0.5430	54.30%
Eye corrosion	-	0.8240	82.40%
Eye irritation	+	0.8891	88.91%
Skin irritation	-	0.6504	65.04%
Skin corrosion	-	0.8976	89.76%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7887	78.87%
Micronuclear	-	0.5808	58.08%
Hepatotoxicity	-	0.5411	54.11%
skin sensitisation	-	0.5936	59.36%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.5626	56.26%
Acute Oral Toxicity (c)	III	0.6136	61.36%
Estrogen receptor binding	+	0.8683	86.83%
Androgen receptor binding	+	0.5416	54.16%
Thyroid receptor binding	-	0.7879	78.79%
Glucocorticoid receptor binding	-	0.7249	72.49%
Aromatase binding	+	0.6982	69.82%
PPAR gamma	-	0.8200	82.00%
Honey bee toxicity	-	0.8980	89.80%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8878	88.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.39%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.37%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.57%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.72%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	82.23%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	82.00%	94.73%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.86%	87.67%
CHEMBL2581	P07339	Cathepsin D	81.52%	98.95%
CHEMBL2535	P11166	Glucose transporter	81.04%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 636506
• LOTUS: LTS0260018
• wikiData: Q105240773