Choline ascorbate

Details

• Internal ID: c3e0ba62-303e-4d52-b9e3-524f83302b12
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Quaternary ammonium salts > Cholines
• IUPAC Name: (2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethanolate;2-hydroxyethyl(trimethyl)azanium
• InChI: InChI=1S/C6H7O6.C5H14NO/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-6(2,3)4-5-7/h2,5,8-10H,1H2;7H,4-5H2,1-3H3/q-1;+1/t2-,5+;/m0./s1
• InChI Key: FSJVVVCZSRCTBM-RXSVEWSESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₁NO₇
• Molecular Weight: 279.29 g/mol
• Exact Mass: 279.13180201 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -2.35
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• 5U99534GMV
• UNII-5U99534GMV
• Choline, salt with ascorbic acid (1:1)
• 576-01-2
• L-ASCORBIC ACID, ION(1-), 2-HYDROXY-N,N,N-TRIMETHYLETHANAMINIUM (1:1)
• Choline ascorbic acid
• RefChem:125746
• Q27896737

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9798	97.98%
Caco-2	-	0.8780	87.80%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.5789	57.89%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.9233	92.33%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9895	98.95%
P-glycoprotein inhibitior	-	0.9591	95.91%
P-glycoprotein substrate	-	0.8750	87.50%
CYP3A4 substrate	-	0.5318	53.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8599	85.99%
CYP3A4 inhibition	-	0.9583	95.83%
CYP2C9 inhibition	-	0.8655	86.55%
CYP2C19 inhibition	-	0.8724	87.24%
CYP2D6 inhibition	-	0.8989	89.89%
CYP1A2 inhibition	-	0.8731	87.31%
CYP2C8 inhibition	-	0.9009	90.09%
CYP inhibitory promiscuity	-	0.9865	98.65%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5835	58.35%
Eye corrosion	-	0.9719	97.19%
Eye irritation	+	0.6551	65.51%
Skin irritation	-	0.7355	73.55%
Skin corrosion	-	0.8839	88.39%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7431	74.31%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.8316	83.16%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.4820	48.20%
Acute Oral Toxicity (c)	III	0.5873	58.73%
Estrogen receptor binding	-	0.8013	80.13%
Androgen receptor binding	-	0.7539	75.39%
Thyroid receptor binding	-	0.6055	60.55%
Glucocorticoid receptor binding	-	0.5896	58.96%
Aromatase binding	-	0.6961	69.61%
PPAR gamma	-	0.7498	74.98%
Honey bee toxicity	-	0.9392	93.92%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.8628	86.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.72%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.36%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.64%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.03%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	86.17%	94.73%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.73%	93.10%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.68%	86.92%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.38%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.28%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.24%	99.17%

Plants that contains it

• Apium graveolens

Cross-Links

• PubChem: 122173941
• LOTUS: LTS0084310
• wikiData: Q27896737