Epiplakinidioic Acid

Details

• Internal ID: add65d00-0d88-4c25-86d1-dc12e6079a74
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroperoxy fatty acids
• IUPAC Name: 9-[(3R,5R)-5-(carboxymethyl)-3,5-dimethyldioxolan-3-yl]nonanoic acid
• SMILES (Canonical): CC1(CC(OO1)(C)CC(=O)O)CCCCCCCCC(=O)O
• SMILES (Isomeric): C[C@]1(C[C@](OO1)(C)CC(=O)O)CCCCCCCCC(=O)O
• InChI: InChI=1S/C16H28O6/c1-15(12-16(2,22-21-15)11-14(19)20)10-8-6-4-3-5-7-9-13(17)18/h3-12H2,1-2H3,(H,17,18)(H,19,20)/t15-,16+/m1/s1
• InChI Key: ZGVSAMUJHHNPBF-CVEARBPZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₆
• Molecular Weight: 316.39 g/mol
• Exact Mass: 316.18858861 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.54
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

• RefChem:137274
• 9-((3R,5R)-5-(carboxymethyl)-3,5-dimethyldioxolan-3-yl)nonanoic acid
• 9-((3R,5S)-5-(carboxymethyl)-3,5-dimethyldioxolan-3-yl)nonanoic acid
• CHEMBL1270750

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8751	87.51%
Caco-2	+	0.6378	63.78%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7614	76.14%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.9165	91.65%
OATP1B3 inhibitior	+	0.9260	92.60%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.5948	59.48%
P-glycoprotein inhibitior	-	0.7814	78.14%
P-glycoprotein substrate	-	0.9067	90.67%
CYP3A4 substrate	-	0.5315	53.15%
CYP2C9 substrate	+	0.6168	61.68%
CYP2D6 substrate	-	0.8836	88.36%
CYP3A4 inhibition	-	0.8803	88.03%
CYP2C9 inhibition	-	0.8635	86.35%
CYP2C19 inhibition	-	0.9016	90.16%
CYP2D6 inhibition	-	0.9451	94.51%
CYP1A2 inhibition	-	0.8009	80.09%
CYP2C8 inhibition	-	0.9064	90.64%
CYP inhibitory promiscuity	-	0.9830	98.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6357	63.57%
Eye corrosion	-	0.9333	93.33%
Eye irritation	+	0.6312	63.12%
Skin irritation	-	0.6975	69.75%
Skin corrosion	-	0.8998	89.98%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5304	53.04%
skin sensitisation	-	0.8395	83.95%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	-	0.5354	53.54%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.4592	45.92%
Acute Oral Toxicity (c)	III	0.5503	55.03%
Estrogen receptor binding	-	0.4796	47.96%
Androgen receptor binding	-	0.6042	60.42%
Thyroid receptor binding	+	0.5552	55.52%
Glucocorticoid receptor binding	+	0.7197	71.97%
Aromatase binding	-	0.5248	52.48%
PPAR gamma	+	0.6405	64.05%
Honey bee toxicity	-	0.9759	97.59%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9002	90.02%

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	96.86%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.83%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	91.53%	83.82%
CHEMBL2581	P07339	Cathepsin D	90.45%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.87%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.70%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.37%	94.45%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	82.70%	92.26%
CHEMBL340	P08684	Cytochrome P450 3A4	81.37%	91.19%
CHEMBL299	P17252	Protein kinase C alpha	80.07%	98.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 52948131
• LOTUS: LTS0057115
• wikiData: Q105375461