(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2-(hydroxymethyl)-1-methylpiperidin-3-ol

Details

• Internal ID: cef204f0-28d6-4163-a207-f10e1ffacf43
• Taxonomy: Organoheterocyclic compounds > Piperidines
• IUPAC Name: (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2-(hydroxymethyl)-1-methylpiperidin-3-ol
• InChI: InChI=1S/C17H29NO2/c1-3-4-5-6-7-8-9-10-11-15-12-13-17(20)16(14-19)18(15)2/h6-11,15-17,19-20H,3-5,12-14H2,1-2H3/b7-6+,9-8+,11-10+/t15-,16+,17-/m1/s1
• InChI Key: WARMWDVKZKPUTH-NLJXWTIYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₉NO₂
• Molecular Weight: 279.40 g/mol
• Exact Mass: 279.219829168 g/mol
• Topological Polar Surface Area (TPSA): 43.70 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 2.66
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9243	92.43%
Caco-2	+	0.8578	85.78%
Blood Brain Barrier	+	0.7320	73.20%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4708	47.08%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.8892	88.92%
OATP1B3 inhibitior	+	0.9340	93.40%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7219	72.19%
P-glycoprotein inhibitior	-	0.8995	89.95%
P-glycoprotein substrate	-	0.6419	64.19%
CYP3A4 substrate	+	0.5604	56.04%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	+	0.4431	44.31%
CYP3A4 inhibition	-	0.8895	88.95%
CYP2C9 inhibition	-	0.8869	88.69%
CYP2C19 inhibition	-	0.8631	86.31%
CYP2D6 inhibition	-	0.6922	69.22%
CYP1A2 inhibition	-	0.7333	73.33%
CYP2C8 inhibition	-	0.8760	87.60%
CYP inhibitory promiscuity	-	0.9260	92.60%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6649	66.49%
Eye corrosion	-	0.9548	95.48%
Eye irritation	-	0.9289	92.89%
Skin irritation	-	0.6972	69.72%
Skin corrosion	-	0.7732	77.32%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8478	84.78%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.5949	59.49%
skin sensitisation	-	0.8295	82.95%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7200	72.00%
Acute Oral Toxicity (c)	III	0.7204	72.04%
Estrogen receptor binding	+	0.5421	54.21%
Androgen receptor binding	-	0.5921	59.21%
Thyroid receptor binding	-	0.4873	48.73%
Glucocorticoid receptor binding	+	0.5733	57.33%
Aromatase binding	-	0.5785	57.85%
PPAR gamma	-	0.6178	61.78%
Honey bee toxicity	-	0.9401	94.01%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6174	61.74%
Fish aquatic toxicity	-	0.8319	83.19%

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	97.26%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.96%	95.93%
CHEMBL2581	P07339	Cathepsin D	95.39%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.21%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.20%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.31%	95.58%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.78%	92.86%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.69%	99.17%
CHEMBL268	P43235	Cathepsin K	91.53%	96.85%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	90.59%	92.38%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.69%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.76%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.59%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	87.51%	97.79%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.83%	96.95%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.02%	91.81%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.66%	100.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	85.48%	92.32%
CHEMBL4072	P07858	Cathepsin B	85.11%	93.67%
CHEMBL299	P17252	Protein kinase C alpha	85.01%	98.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.49%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.84%	95.89%
CHEMBL3837	P07711	Cathepsin L	82.44%	96.61%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.43%	97.47%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.74%	96.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.31%	95.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.21%	97.21%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.21%	98.33%

Plants that contains it

• Microcos philippinensis

Cross-Links

• PubChem: 11108709
• LOTUS: LTS0042770
• wikiData: Q105300427