Z-L-Leucinedicyclohexylaminesalt

Details

• Internal ID: f6bc87f3-e300-4d2f-bbab-56d5a99aa54f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Cyanogenic glycosides
• IUPAC Name: 2-methyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropanenitrile
• SMILES (Canonical): CC(C)(C#N)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O
• SMILES (Isomeric): CC(C)(C#N)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O
• InChI: InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3
• InChI Key: FERSMFQBWVBKQK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₇NO₁₁
• Molecular Weight: 409.39 g/mol
• Exact Mass: 409.15841068 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: -3.80
• Atomic LogP (AlogP): -4.07
• H-Bond Acceptor: 12
• H-Bond Donor: 7
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9523	95.23%
Caco-2	-	0.8944	89.44%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7237	72.37%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9086	90.86%
OATP1B3 inhibitior	+	0.9507	95.07%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9360	93.60%
P-glycoprotein inhibitior	-	0.7877	78.77%
P-glycoprotein substrate	-	0.9422	94.22%
CYP3A4 substrate	+	0.5757	57.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8466	84.66%
CYP3A4 inhibition	-	0.9327	93.27%
CYP2C9 inhibition	-	0.8844	88.44%
CYP2C19 inhibition	-	0.8849	88.49%
CYP2D6 inhibition	-	0.9291	92.91%
CYP1A2 inhibition	-	0.9086	90.86%
CYP2C8 inhibition	-	0.8945	89.45%
CYP inhibitory promiscuity	-	0.8111	81.11%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6782	67.82%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9753	97.53%
Skin irritation	-	0.8689	86.89%
Skin corrosion	-	0.9519	95.19%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3904	39.04%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.8831	88.31%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.6187	61.87%
Acute Oral Toxicity (c)	III	0.4427	44.27%
Estrogen receptor binding	+	0.6235	62.35%
Androgen receptor binding	-	0.6346	63.46%
Thyroid receptor binding	+	0.6391	63.91%
Glucocorticoid receptor binding	-	0.5148	51.48%
Aromatase binding	+	0.7559	75.59%
PPAR gamma	+	0.6480	64.80%
Honey bee toxicity	-	0.5938	59.38%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.9012	90.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.20%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.95%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.97%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.66%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.10%	86.92%
CHEMBL1871	P10275	Androgen Receptor	89.50%	96.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.37%	96.61%
CHEMBL2581	P07339	Cathepsin D	87.11%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	84.76%	94.73%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.42%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	83.37%	97.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.18%	99.17%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.69%	95.83%

Plants that contains it

• Erigeron canadensis
• Linum usitatissimum

Cross-Links

• PubChem: 4479451
• NPASS: NPC218324