3-[1,4,4-Tris(2-carboxyethyl)-2,3-dioxocyclododecyl]propanoic acid

Details

• Internal ID: 3c367e2c-6a43-4751-9655-dc8649b3aa58
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: 3-[1,4,4-tris(2-carboxyethyl)-2,3-dioxocyclododecyl]propanoic acid
• InChI: InChI=1S/C24H36O10/c25-17(26)7-13-23(14-8-18(27)28)11-5-3-1-2-4-6-12-24(15-9-19(29)30,16-10-20(31)32)22(34)21(23)33/h1-16H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
• InChI Key: ZPAOCLAKRURAOZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₁₀
• Molecular Weight: 484.50 g/mol
• Exact Mass: 484.23084734 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.69
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 12

Synonyms

• NSC666690
• 1,1,4,4-Cyclododecanetetrapropanoic acid, 2,3-dioxo-
• 3-[1,4,4-tris(2-carboxyethyl)-2,3-dioxocyclododecyl]propanoic acid
• CHEMBL1982431
• CHEBI:169141
• NSC-666690
• NCI60_023262
• 2,3-Dioxo-1,1,4,4-Cyclododecanetetrapropanoic acid
• 3-[1,4,4-tris(2-carboxyethyl)-2,3-dioxo-cyclododecyl]propanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9084	90.84%
Caco-2	-	0.7687	76.87%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.9008	90.08%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.9202	92.02%
OATP1B3 inhibitior	+	0.9617	96.17%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6320	63.20%
P-glycoprotein inhibitior	-	0.7091	70.91%
P-glycoprotein substrate	-	0.9807	98.07%
CYP3A4 substrate	-	0.6667	66.67%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8722	87.22%
CYP3A4 inhibition	-	0.9451	94.51%
CYP2C9 inhibition	-	0.9625	96.25%
CYP2C19 inhibition	-	0.9564	95.64%
CYP2D6 inhibition	-	0.9613	96.13%
CYP1A2 inhibition	-	0.9637	96.37%
CYP2C8 inhibition	-	0.9721	97.21%
CYP inhibitory promiscuity	-	0.9956	99.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7182	71.82%
Eye corrosion	-	0.9033	90.33%
Eye irritation	+	0.8266	82.66%
Skin irritation	-	0.6687	66.87%
Skin corrosion	-	0.8897	88.97%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4815	48.15%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6182	61.82%
skin sensitisation	-	0.7814	78.14%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8101	81.01%
Acute Oral Toxicity (c)	III	0.7206	72.06%
Estrogen receptor binding	+	0.5901	59.01%
Androgen receptor binding	-	0.5144	51.44%
Thyroid receptor binding	-	0.6163	61.63%
Glucocorticoid receptor binding	-	0.5700	57.00%
Aromatase binding	-	0.5242	52.42%
PPAR gamma	-	0.5156	51.56%
Honey bee toxicity	-	0.9780	97.80%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	+	0.6613	66.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.15%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.55%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.04%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	85.75%	89.63%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.46%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	84.75%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	84.68%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.25%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 380907
• LOTUS: LTS0057288
• wikiData: Q105380808