Dysibetaine

Details

• Internal ID: 220447f7-a245-4f2e-ae67-bfb2ac95a658
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: [(2R,4R)-2-carboxy-4-hydroxy-5-oxopyrrolidin-2-yl]methyl-trimethylazanium
• SMILES (Canonical): C[N+](C)(C)CC1(CC(C(=O)N1)O)C(=O)O
• SMILES (Isomeric): C[N+](C)(C)C[C@]1(C[C@H](C(=O)N1)O)C(=O)O
• InChI: InChI=1S/C9H16N2O4/c1-11(2,3)5-9(8(14)15)4-6(12)7(13)10-9/h6,12H,4-5H2,1-3H3,(H-,10,13,14,15)/p+1/t6-,9-/m1/s1
• InChI Key: YELMLJGVAMYPML-HZGVNTEJSA-O
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₇N₂O₄+
• Molecular Weight: 217.24 g/mol
• Exact Mass: 217.11883203 g/mol
• Topological Polar Surface Area (TPSA): 86.60 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -1.60
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9913	99.13%
Caco-2	-	0.6502	65.02%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Lysosomes	0.6325	63.25%
OATP2B1 inhibitior	-	0.8408	84.08%
OATP1B1 inhibitior	+	0.9599	95.99%
OATP1B3 inhibitior	+	0.9173	91.73%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9731	97.31%
P-glycoprotein inhibitior	-	0.9719	97.19%
P-glycoprotein substrate	-	0.7503	75.03%
CYP3A4 substrate	-	0.5739	57.39%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.7992	79.92%
CYP3A4 inhibition	-	0.9749	97.49%
CYP2C9 inhibition	-	0.8954	89.54%
CYP2C19 inhibition	-	0.8849	88.49%
CYP2D6 inhibition	-	0.9137	91.37%
CYP1A2 inhibition	-	0.8917	89.17%
CYP2C8 inhibition	-	0.9727	97.27%
CYP inhibitory promiscuity	-	0.9855	98.55%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6208	62.08%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.7051	70.51%
Skin irritation	-	0.7771	77.71%
Skin corrosion	-	0.9176	91.76%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6558	65.58%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.6199	61.99%
skin sensitisation	-	0.8563	85.63%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.6002	60.02%
Acute Oral Toxicity (c)	III	0.5997	59.97%
Estrogen receptor binding	-	0.7859	78.59%
Androgen receptor binding	-	0.6244	62.44%
Thyroid receptor binding	-	0.7305	73.05%
Glucocorticoid receptor binding	-	0.7922	79.22%
Aromatase binding	-	0.8299	82.99%
PPAR gamma	-	0.6357	63.57%
Honey bee toxicity	-	0.9704	97.04%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.8470	84.70%

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	95.74%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.81%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	87.43%	90.17%
CHEMBL2581	P07339	Cathepsin D	87.24%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.70%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.94%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.81%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.55%	85.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.07%	93.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.04%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21589615
• LOTUS: LTS0044249
• wikiData: Q105347299