3R-[3R-(3R-Hydroxybutyryloxy)-butyryloxy)buteric acid

Details

• Internal ID: 834df1c2-86a3-4b49-83e7-ae9614d1b2c2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: (3R)-3-[3-[(3R)-3-hydroxybutanoyl]oxybutanoyloxy]butanoic acid
• SMILES (Canonical): CC(CC(=O)OC(C)CC(=O)OC(C)CC(=O)O)O
• SMILES (Isomeric): C[C@H](CC(=O)OC(C)CC(=O)O[C@H](C)CC(=O)O)O
• InChI: InChI=1S/C12H20O7/c1-7(13)4-11(16)19-9(3)6-12(17)18-8(2)5-10(14)15/h7-9,13H,4-6H2,1-3H3,(H,14,15)/t7-,8-,9?/m1/s1
• InChI Key: CWLWBMWELZSMPG-ZAZKALAHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₇
• Molecular Weight: 276.28 g/mol
• Exact Mass: 276.12090297 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.49
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9053	90.53%
Caco-2	-	0.5341	53.41%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8014	80.14%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.9279	92.79%
OATP1B3 inhibitior	+	0.9473	94.73%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8787	87.87%
P-glycoprotein inhibitior	-	0.9091	90.91%
P-glycoprotein substrate	-	0.9402	94.02%
CYP3A4 substrate	-	0.6464	64.64%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8700	87.00%
CYP3A4 inhibition	-	0.8900	89.00%
CYP2C9 inhibition	-	0.9402	94.02%
CYP2C19 inhibition	-	0.9381	93.81%
CYP2D6 inhibition	-	0.9508	95.08%
CYP1A2 inhibition	-	0.9461	94.61%
CYP2C8 inhibition	-	0.9689	96.89%
CYP inhibitory promiscuity	-	0.9764	97.64%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5315	53.15%
Carcinogenicity (trinary)	Non-required	0.7435	74.35%
Eye corrosion	+	0.6486	64.86%
Eye irritation	+	0.6088	60.88%
Skin irritation	-	0.8740	87.40%
Skin corrosion	-	0.9253	92.53%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8579	85.79%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6459	64.59%
skin sensitisation	-	0.8754	87.54%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.9509	95.09%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.6164	61.64%
Acute Oral Toxicity (c)	III	0.8395	83.95%
Estrogen receptor binding	-	0.7957	79.57%
Androgen receptor binding	-	0.6994	69.94%
Thyroid receptor binding	-	0.5111	51.11%
Glucocorticoid receptor binding	-	0.4873	48.73%
Aromatase binding	-	0.5149	51.49%
PPAR gamma	-	0.7304	73.04%
Honey bee toxicity	-	0.9286	92.86%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.6937	69.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.98%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.05%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.25%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.36%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.90%	96.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.02%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.42%	82.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.79%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 60128769
• LOTUS: LTS0232187
• wikiData: Q77310214