Terephthalic acid mono-[2-(4-carboxy-phenoxycarbonyl)-vinyl] ester

Details

• Internal ID: 93569696-3ebb-44ec-9987-98949d731ac2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: 4-[3-(4-carboxyphenoxy)-3-oxoprop-1-enoxy]carbonylbenzoic acid
• SMILES (Canonical): C1=CC(=CC=C1C(=O)O)C(=O)OC=CC(=O)OC2=CC=C(C=C2)C(=O)O
• SMILES (Isomeric): C1=CC(=CC=C1C(=O)O)C(=O)OC=CC(=O)OC2=CC=C(C=C2)C(=O)O
• InChI: InChI=1S/C18H12O8/c19-15(26-14-7-5-12(6-8-14)17(22)23)9-10-25-18(24)13-3-1-11(2-4-13)16(20)21/h1-10H,(H,20,21)(H,22,23)
• InChI Key: KGKHZXYQVLGUOR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₂O₈
• Molecular Weight: 356.30 g/mol
• Exact Mass: 356.05321734 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9821	98.21%
Caco-2	-	0.6424	64.24%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8694	86.94%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9468	94.68%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7114	71.14%
P-glycoprotein inhibitior	-	0.6432	64.32%
P-glycoprotein substrate	-	0.9778	97.78%
CYP3A4 substrate	-	0.6529	65.29%
CYP2C9 substrate	-	0.7637	76.37%
CYP2D6 substrate	-	0.8852	88.52%
CYP3A4 inhibition	-	0.7599	75.99%
CYP2C9 inhibition	-	0.6485	64.85%
CYP2C19 inhibition	-	0.7295	72.95%
CYP2D6 inhibition	-	0.9443	94.43%
CYP1A2 inhibition	-	0.7483	74.83%
CYP2C8 inhibition	+	0.4902	49.02%
CYP inhibitory promiscuity	-	0.7302	73.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6172	61.72%
Carcinogenicity (trinary)	Non-required	0.4879	48.79%
Eye corrosion	-	0.9890	98.90%
Eye irritation	+	0.8903	89.03%
Skin irritation	-	0.6666	66.66%
Skin corrosion	-	0.9831	98.31%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7219	72.19%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.6928	69.28%
skin sensitisation	-	0.7408	74.08%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7804	78.04%
Estrogen receptor binding	+	0.6578	65.78%
Androgen receptor binding	+	0.6018	60.18%
Thyroid receptor binding	-	0.5838	58.38%
Glucocorticoid receptor binding	-	0.5053	50.53%
Aromatase binding	-	0.5165	51.65%
PPAR gamma	+	0.5403	54.03%
Honey bee toxicity	-	0.8524	85.24%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9943	99.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293294	P51151	Ras-related protein Rab-9A	92.91%	87.67%
CHEMBL4208	P20618	Proteasome component C5	91.60%	90.00%
CHEMBL3194	P02766	Transthyretin	89.06%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.69%	86.33%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	87.85%	81.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.89%	83.57%
CHEMBL209	P07477	Trypsin I	85.06%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.45%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.58%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.14%	90.24%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	81.57%	96.47%

Plants that contains it

• Phyllanthus urinaria

Cross-Links

• PubChem: 129820049
• LOTUS: LTS0177328
• wikiData: Q105140819