(2R)-2-(8-methoxy-8-oxooctyl)-3-methylidenebutanedioic acid

Details

• Internal ID: 38ee4075-dff9-49a5-9ca3-0ca8d6cc5076
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: (2R)-2-(8-methoxy-8-oxooctyl)-3-methylidenebutanedioic acid
• InChI: InChI=1S/C14H22O6/c1-10(13(16)17)11(14(18)19)8-6-4-3-5-7-9-12(15)20-2/h11H,1,3-9H2,2H3,(H,16,17)(H,18,19)/t11-/m1/s1
• InChI Key: IOUNJEVHPQCKKE-LLVKDONJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₆
• Molecular Weight: 286.32 g/mol
• Exact Mass: 286.14163842 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.23
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8829	88.29%
Caco-2	-	0.7300	73.00%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8309	83.09%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9401	94.01%
OATP1B3 inhibitior	+	0.9256	92.56%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8296	82.96%
P-glycoprotein inhibitior	-	0.9020	90.20%
P-glycoprotein substrate	-	0.8405	84.05%
CYP3A4 substrate	-	0.5556	55.56%
CYP2C9 substrate	+	0.8032	80.32%
CYP2D6 substrate	-	0.8847	88.47%
CYP3A4 inhibition	-	0.9105	91.05%
CYP2C9 inhibition	-	0.8788	87.88%
CYP2C19 inhibition	-	0.9127	91.27%
CYP2D6 inhibition	-	0.9235	92.35%
CYP1A2 inhibition	-	0.8027	80.27%
CYP2C8 inhibition	-	0.9390	93.90%
CYP inhibitory promiscuity	-	0.9435	94.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7258	72.58%
Carcinogenicity (trinary)	Non-required	0.7452	74.52%
Eye corrosion	-	0.7908	79.08%
Eye irritation	+	0.7417	74.17%
Skin irritation	-	0.7709	77.09%
Skin corrosion	-	0.9830	98.30%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5691	56.91%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5474	54.74%
skin sensitisation	-	0.6564	65.64%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.8988	89.88%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.4799	47.99%
Acute Oral Toxicity (c)	IV	0.5904	59.04%
Estrogen receptor binding	+	0.5622	56.22%
Androgen receptor binding	-	0.6494	64.94%
Thyroid receptor binding	-	0.5258	52.58%
Glucocorticoid receptor binding	+	0.6370	63.70%
Aromatase binding	-	0.5980	59.80%
PPAR gamma	+	0.5175	51.75%
Honey bee toxicity	-	0.9388	93.88%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5876	58.76%
Fish aquatic toxicity	+	0.9827	98.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.91%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.42%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.12%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.38%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.25%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.82%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.35%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.38%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.10%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.02%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.02%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.26%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.19%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102405674
• LOTUS: LTS0057938
• wikiData: Q105116894