(2R,3S,4R,5R)-6-[2-(dimethylazaniumyl)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	49bd97fa-b38b-42ea-99da-8aefc9082714
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters
IUPAC Name	(2R,3S,4R,5R)-6-[2-(dimethylazaniumyl)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoate
SMILES (Canonical)	C[NH+](C)CC(=O)OCC(C(C(C(C(=O)[O-])O)O)O)O
SMILES (Isomeric)	C[NH+](C)CC(=O)OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O
InChI	InChI=1S/C10H19NO8/c1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18/h5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18)/t5-,7-,8+,9-/m1/s1
InChI Key	ZQTHOIGMSJMBLM-BUJSFMDZSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₉NO₈
Molecular Weight	281.26 g/mol
Exact Mass	281.11106656 g/mol
Topological Polar Surface Area (TPSA)	152.00 Å²
XlogP	-4.40
Atomic LogP (AlogP)	-6.13
H-Bond Acceptor	8
H-Bond Donor	5
Rotatable Bonds	8

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9636	96.36%
Caco-2	-	0.8708	87.08%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.6357	63.57%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9362	93.62%
OATP1B3 inhibitior	+	0.9324	93.24%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9565	95.65%
P-glycoprotein inhibitior	-	0.9619	96.19%
P-glycoprotein substrate	-	0.9010	90.10%
CYP3A4 substrate	-	0.5734	57.34%
CYP2C9 substrate	-	0.8073	80.73%
CYP2D6 substrate	-	0.8208	82.08%
CYP3A4 inhibition	-	0.8946	89.46%
CYP2C9 inhibition	-	0.8612	86.12%
CYP2C19 inhibition	-	0.8552	85.52%
CYP2D6 inhibition	-	0.9083	90.83%
CYP1A2 inhibition	-	0.8601	86.01%
CYP2C8 inhibition	-	0.9396	93.96%
CYP inhibitory promiscuity	-	0.9837	98.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8111	81.11%
Carcinogenicity (trinary)	Non-required	0.6767	67.67%
Eye corrosion	-	0.9531	95.31%
Eye irritation	-	0.9391	93.91%
Skin irritation	-	0.8455	84.55%
Skin corrosion	-	0.9539	95.39%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7575	75.75%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.5423	54.23%
skin sensitisation	-	0.8820	88.20%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.8053	80.53%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.4640	46.40%
Acute Oral Toxicity (c)	III	0.6085	60.85%
Estrogen receptor binding	-	0.7640	76.40%
Androgen receptor binding	-	0.8377	83.77%
Thyroid receptor binding	-	0.6555	65.55%
Glucocorticoid receptor binding	-	0.5860	58.60%
Aromatase binding	-	0.8220	82.20%
PPAR gamma	-	0.7032	70.32%
Honey bee toxicity	-	0.9176	91.76%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	-	0.8629	86.29%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.86%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.61%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.87%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.76%	99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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