5-Hydroxy-6-methyl-2-piperidinedodecanol

Details

• Internal ID: 1cff2562-e661-4e5f-ae32-c92025ec0933
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: 6-(12-hydroxydodecyl)-2-methylpiperidin-3-ol
• SMILES (Canonical): CC1C(CCC(N1)CCCCCCCCCCCCO)O
• SMILES (Isomeric): CC1C(CCC(N1)CCCCCCCCCCCCO)O
• InChI: InChI=1S/C18H37NO2/c1-16-18(21)14-13-17(19-16)12-10-8-6-4-2-3-5-7-9-11-15-20/h16-21H,2-15H2,1H3
• InChI Key: MKFVHOZHTXBXCX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₇NO₂
• Molecular Weight: 299.50 g/mol
• Exact Mass: 299.282429423 g/mol
• Topological Polar Surface Area (TPSA): 52.50 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 3.77
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9781	97.81%
Caco-2	-	0.5687	56.87%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6202	62.02%
OATP2B1 inhibitior	-	0.8495	84.95%
OATP1B1 inhibitior	+	0.9402	94.02%
OATP1B3 inhibitior	+	0.9475	94.75%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8210	82.10%
P-glycoprotein inhibitior	-	0.8926	89.26%
P-glycoprotein substrate	-	0.6194	61.94%
CYP3A4 substrate	-	0.5400	54.00%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	+	0.5000	50.00%
CYP3A4 inhibition	-	0.9253	92.53%
CYP2C9 inhibition	-	0.9628	96.28%
CYP2C19 inhibition	-	0.9380	93.80%
CYP2D6 inhibition	-	0.8373	83.73%
CYP1A2 inhibition	-	0.8690	86.90%
CYP2C8 inhibition	-	0.8412	84.12%
CYP inhibitory promiscuity	-	0.9798	97.98%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7353	73.53%
Eye corrosion	-	0.8443	84.43%
Eye irritation	-	0.7937	79.37%
Skin irritation	-	0.6217	62.17%
Skin corrosion	-	0.7192	71.92%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4680	46.80%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.6110	61.10%
skin sensitisation	-	0.8086	80.86%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7016	70.16%
Acute Oral Toxicity (c)	III	0.7402	74.02%
Estrogen receptor binding	-	0.6788	67.88%
Androgen receptor binding	-	0.7881	78.81%
Thyroid receptor binding	+	0.5589	55.89%
Glucocorticoid receptor binding	-	0.5335	53.35%
Aromatase binding	-	0.5701	57.01%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9596	95.96%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.9590	95.90%

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	97.80%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.83%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.33%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.28%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.16%	95.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.97%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.66%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	85.49%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.43%	97.25%
CHEMBL2885	P07451	Carbonic anhydrase III	84.39%	87.45%
CHEMBL2916	O14746	Telomerase reverse transcriptase	83.47%	90.00%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	82.75%	94.55%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.75%	100.00%
CHEMBL204	P00734	Thrombin	81.92%	96.01%
CHEMBL237	P41145	Kappa opioid receptor	81.73%	98.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.68%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.47%	90.08%
CHEMBL4040	P28482	MAP kinase ERK2	80.54%	83.82%

Plants that contains it

• Neltuma alba

Cross-Links

• PubChem: 73823326
• LOTUS: LTS0210883
• wikiData: Q105165940