3-Hydroxy-2-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-methyliminocyclohexen-1-yl]amino]propanoic acid

Details

• Internal ID: dcf01cf3-9e63-48af-b012-cd65c523882f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Serine and derivatives
• IUPAC Name: 3-hydroxy-2-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-methyliminocyclohexen-1-yl]amino]propanoic acid
• InChI: InChI=1S/C12H20N2O6/c1-13-7-3-12(19,6-16)4-8(10(7)20-2)14-9(5-15)11(17)18/h9,14-16,19H,3-6H2,1-2H3,(H,17,18)
• InChI Key: GJELQVOFONTDCI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀N₂O₆
• Molecular Weight: 288.30 g/mol
• Exact Mass: 288.13213636 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -1.53
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7512	75.12%
Caco-2	-	0.7173	71.73%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6723	67.23%
OATP2B1 inhibitior	-	0.8515	85.15%
OATP1B1 inhibitior	+	0.9213	92.13%
OATP1B3 inhibitior	+	0.9348	93.48%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9088	90.88%
BSEP inhibitior	-	0.7768	77.68%
P-glycoprotein inhibitior	-	0.9364	93.64%
P-glycoprotein substrate	-	0.8124	81.24%
CYP3A4 substrate	+	0.5384	53.84%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8354	83.54%
CYP3A4 inhibition	-	0.9812	98.12%
CYP2C9 inhibition	-	0.8809	88.09%
CYP2C19 inhibition	-	0.8728	87.28%
CYP2D6 inhibition	-	0.8940	89.40%
CYP1A2 inhibition	-	0.8067	80.67%
CYP2C8 inhibition	-	0.8700	87.00%
CYP inhibitory promiscuity	-	0.9313	93.13%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6667	66.67%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.6132	61.32%
Skin irritation	-	0.7614	76.14%
Skin corrosion	-	0.9322	93.22%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5141	51.41%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	-	0.6710	67.10%
skin sensitisation	-	0.7830	78.30%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.6430	64.30%
Acute Oral Toxicity (c)	III	0.5961	59.61%
Estrogen receptor binding	-	0.4942	49.42%
Androgen receptor binding	-	0.5726	57.26%
Thyroid receptor binding	+	0.7531	75.31%
Glucocorticoid receptor binding	+	0.6775	67.75%
Aromatase binding	-	0.5323	53.23%
PPAR gamma	+	0.6495	64.95%
Honey bee toxicity	-	0.9052	90.52%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.4194	41.94%

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	97.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.52%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	91.36%	90.17%
CHEMBL2581	P07339	Cathepsin D	88.27%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.30%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.73%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.50%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.58%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.12%	95.50%
CHEMBL5028	O14672	ADAM10	82.82%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.18%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21774829
• LOTUS: LTS0167669
• wikiData: Q105009356