D-3-sulfolactaldehyde

Details

• Internal ID: 98a0c26c-adcd-4f53-9cb4-d735dd478fe2
• Taxonomy: Organic acids and derivatives > Organic sulfonic acids and derivatives > Organosulfonic acids and derivatives > Organosulfonic acids
• IUPAC Name: (2R)-2-hydroxy-3-oxopropane-1-sulfonic acid
• SMILES (Canonical): C(C(C=O)O)S(=O)(=O)O
• SMILES (Isomeric): C([C@@H](C=O)O)S(=O)(=O)O
• InChI: InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h1,3,5H,2H2,(H,6,7,8)/t3-/m1/s1
• InChI Key: GVEIZEMJOBQMCQ-GSVOUGTGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₆O₅S
• Molecular Weight: 154.14 g/mol
• Exact Mass: 153.99359446 g/mol
• Topological Polar Surface Area (TPSA): 100.00 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): -1.57
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEBI:90104
• (2R)-2-hydroxy-3-oxopropane-1-sulfonic acid
• RefChem:130484
• Q27162315

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7820	78.20%
Caco-2	-	0.6207	62.07%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6035	60.35%
OATP2B1 inhibitior	-	0.8621	86.21%
OATP1B1 inhibitior	+	0.9502	95.02%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9613	96.13%
P-glycoprotein inhibitior	-	0.9768	97.68%
P-glycoprotein substrate	-	0.9837	98.37%
CYP3A4 substrate	-	0.7353	73.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7946	79.46%
CYP3A4 inhibition	-	0.9859	98.59%
CYP2C9 inhibition	-	0.8979	89.79%
CYP2C19 inhibition	-	0.8895	88.95%
CYP2D6 inhibition	-	0.9120	91.20%
CYP1A2 inhibition	-	0.8819	88.19%
CYP2C8 inhibition	-	0.9855	98.55%
CYP inhibitory promiscuity	-	0.9751	97.51%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	+	0.7390	73.90%
Carcinogenicity (trinary)	Non-required	0.7008	70.08%
Eye corrosion	+	0.6131	61.31%
Eye irritation	+	0.6787	67.87%
Skin irritation	-	0.6491	64.91%
Skin corrosion	+	0.6498	64.98%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8179	81.79%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.5339	53.39%
skin sensitisation	-	0.6979	69.79%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6246	62.46%
Acute Oral Toxicity (c)	III	0.7471	74.71%
Estrogen receptor binding	-	0.8594	85.94%
Androgen receptor binding	-	0.8242	82.42%
Thyroid receptor binding	-	0.7288	72.88%
Glucocorticoid receptor binding	-	0.8504	85.04%
Aromatase binding	-	0.9002	90.02%
PPAR gamma	-	0.7794	77.94%
Honey bee toxicity	-	0.7467	74.67%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	-	0.6063	60.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1900	P15121	Aldose reductase	86.79%	92.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.41%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.40%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.08%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.29%	96.00%
CHEMBL255	P29275	Adenosine A2b receptor	80.72%	98.59%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.72%	98.75%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.69%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 92136131
• LOTUS: LTS0242608
• wikiData: Q27162315