(2R,3R,6S)-6-[(13E)-13-hydroxyiminotetradecyl]-2-methylpiperidin-3-ol

Details

• Internal ID: c05ad11f-8400-4fbd-a5b8-f93fc3e32345
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: (2R,3R,6S)-6-[(13E)-13-hydroxyiminotetradecyl]-2-methylpiperidin-3-ol
• SMILES (Canonical): CC1C(CCC(N1)CCCCCCCCCCCCC(=NO)C)O
• SMILES (Isomeric): C[C@@H]1[C@@H](CC[C@@H](N1)CCCCCCCCCCCC/C(=N/O)/C)O
• InChI: InChI=1S/C20H40N2O2/c1-17(22-24)13-11-9-7-5-3-4-6-8-10-12-14-19-15-16-20(23)18(2)21-19/h18-21,23-24H,3-16H2,1-2H3/b22-17+/t18-,19+,20-/m1/s1
• InChI Key: HHEMYPOKGNDJRD-FKLTYTASSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₄₀N₂O₂
• Molecular Weight: 340.50 g/mol
• Exact Mass: 340.308978523 g/mol
• Topological Polar Surface Area (TPSA): 64.90 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.02
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9301	93.01%
Caco-2	-	0.5526	55.26%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6846	68.46%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.9373	93.73%
OATP1B3 inhibitior	+	0.9441	94.41%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.5617	56.17%
P-glycoprotein inhibitior	-	0.7848	78.48%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.5135	51.35%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	+	0.4294	42.94%
CYP3A4 inhibition	-	0.8812	88.12%
CYP2C9 inhibition	-	0.8313	83.13%
CYP2C19 inhibition	-	0.7769	77.69%
CYP2D6 inhibition	-	0.7930	79.30%
CYP1A2 inhibition	-	0.8030	80.30%
CYP2C8 inhibition	-	0.8036	80.36%
CYP inhibitory promiscuity	-	0.9636	96.36%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.5446	54.46%
Eye corrosion	-	0.9492	94.92%
Eye irritation	-	0.8516	85.16%
Skin irritation	-	0.7208	72.08%
Skin corrosion	-	0.8499	84.99%
Ames mutagenesis	-	0.6059	60.59%
Human Ether-a-go-go-Related Gene inhibition	+	0.7045	70.45%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.5566	55.66%
skin sensitisation	-	0.7486	74.86%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6836	68.36%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7739	77.39%
Acute Oral Toxicity (c)	III	0.6755	67.55%
Estrogen receptor binding	-	0.5709	57.09%
Androgen receptor binding	-	0.8187	81.87%
Thyroid receptor binding	+	0.6413	64.13%
Glucocorticoid receptor binding	-	0.5727	57.27%
Aromatase binding	-	0.5550	55.50%
PPAR gamma	+	0.6045	60.45%
Honey bee toxicity	-	0.9074	90.74%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5153	51.53%
Fish aquatic toxicity	-	0.7223	72.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL325	Q13547	Histone deacetylase 1	98.61%	95.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.18%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.46%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.70%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.58%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	88.34%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.65%	95.50%
CHEMBL3045	P05771	Protein kinase C beta	86.10%	97.63%
CHEMBL226	P30542	Adenosine A1 receptor	85.57%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.57%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.62%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.52%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.31%	97.29%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.25%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.12%	97.25%

Plants that contains it

• Senna spectabilis

Cross-Links

• PubChem: 24866086
• LOTUS: LTS0218211
• wikiData: Q105028253