2-Piperidineundecanoicacid, 5-hydroxy-6-methyl-, (2R,5R,6R)-

Details

• Internal ID: c8d05e73-62fe-430b-a4ac-85511116fdbc
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: 11-[(2R,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]undecanoic acid
• SMILES (Canonical): CC1C(CCC(N1)CCCCCCCCCCC(=O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H](CC[C@H](N1)CCCCCCCCCCC(=O)O)O
• InChI: InChI=1S/C17H33NO3/c1-14-16(19)13-12-15(18-14)10-8-6-4-2-3-5-7-9-11-17(20)21/h14-16,18-19H,2-13H2,1H3,(H,20,21)/t14-,15-,16-/m1/s1
• InChI Key: YJNIEBKZPPLHIW-BZUAXINKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₃NO₃
• Molecular Weight: 299.40 g/mol
• Exact Mass: 299.24604391 g/mol
• Topological Polar Surface Area (TPSA): 69.60 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 3.47
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 11

Synonyms

• 2-Piperidineundecanoicacid, 5-hydroxy-6-methyl-, (2R,5R,6R)-
• DTXSID20440126

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9488	94.88%
Caco-2	-	0.6848	68.48%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8475	84.75%
OATP2B1 inhibitior	-	0.8484	84.84%
OATP1B1 inhibitior	+	0.9305	93.05%
OATP1B3 inhibitior	+	0.9547	95.47%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6456	64.56%
P-glycoprotein inhibitior	-	0.9044	90.44%
P-glycoprotein substrate	-	0.6921	69.21%
CYP3A4 substrate	-	0.5340	53.40%
CYP2C9 substrate	-	0.6141	61.41%
CYP2D6 substrate	-	0.6887	68.87%
CYP3A4 inhibition	-	0.9658	96.58%
CYP2C9 inhibition	-	0.9772	97.72%
CYP2C19 inhibition	-	0.9624	96.24%
CYP2D6 inhibition	-	0.9450	94.50%
CYP1A2 inhibition	-	0.9360	93.60%
CYP2C8 inhibition	-	0.9000	90.00%
CYP inhibitory promiscuity	-	0.9876	98.76%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7433	74.33%
Eye corrosion	-	0.9762	97.62%
Eye irritation	-	0.8230	82.30%
Skin irritation	-	0.6435	64.35%
Skin corrosion	-	0.8380	83.80%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4673	46.73%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.5559	55.59%
skin sensitisation	-	0.8467	84.67%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7135	71.35%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8431	84.31%
Acute Oral Toxicity (c)	III	0.7059	70.59%
Estrogen receptor binding	-	0.5441	54.41%
Androgen receptor binding	-	0.8711	87.11%
Thyroid receptor binding	+	0.6447	64.47%
Glucocorticoid receptor binding	-	0.4869	48.69%
Aromatase binding	-	0.6612	66.12%
PPAR gamma	+	0.6631	66.31%
Honey bee toxicity	-	0.9718	97.18%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.7650	76.50%

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	98.76%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.59%	83.82%
CHEMBL2581	P07339	Cathepsin D	95.51%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	94.63%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.83%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.65%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.29%	91.11%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.13%	95.50%
CHEMBL4374	Q9Y5X4	Photoreceptor-specific nuclear receptor	84.29%	85.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.81%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.84%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	80.80%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.51%	94.45%

Plants that contains it

• Cassia leptophylla

Cross-Links

• PubChem: 10447482
• LOTUS: LTS0095920
• wikiData: Q82256343