Galactarate(2-)

Details

• Internal ID: 2caa2e71-9a1a-402e-8186-79c7b4406558
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives > Glucuronic acid derivatives
• IUPAC Name: (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
• SMILES (Canonical): C(C(C(C(=O)[O-])O)O)(C(C(=O)[O-])O)O
• SMILES (Isomeric): [C@@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@@H](C(=O)[O-])O)O
• InChI: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3+,4-
• InChI Key: DSLZVSRJTYRBFB-DUHBMQHGSA-L
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₈O₈-₂
• Molecular Weight: 208.12 g/mol
• Exact Mass: 208.02191721 g/mol
• Topological Polar Surface Area (TPSA): 161.00 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): -6.07
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

• mucate
• meso-galactarate
• (2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioate
• (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
• CHEBI:16537
• DSLZVSRJTYRBFB-DUHBMQHGSA-L
• Q27101963

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7548	75.48%
Caco-2	-	0.9753	97.53%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6606	66.06%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.9733	97.33%
OATP1B3 inhibitior	+	0.9626	96.26%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9872	98.72%
P-glycoprotein inhibitior	-	0.9795	97.95%
P-glycoprotein substrate	-	0.9934	99.34%
CYP3A4 substrate	-	0.8023	80.23%
CYP2C9 substrate	-	0.6062	60.62%
CYP2D6 substrate	-	0.8689	86.89%
CYP3A4 inhibition	-	0.8913	89.13%
CYP2C9 inhibition	-	0.8917	89.17%
CYP2C19 inhibition	-	0.9567	95.67%
CYP2D6 inhibition	-	0.9442	94.42%
CYP1A2 inhibition	-	0.9174	91.74%
CYP2C8 inhibition	-	0.9951	99.51%
CYP inhibitory promiscuity	-	0.9889	98.89%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6296	62.96%
Carcinogenicity (trinary)	Non-required	0.7702	77.02%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.4940	49.40%
Skin irritation	+	0.5136	51.36%
Skin corrosion	-	0.9597	95.97%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8373	83.73%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.7050	70.50%
skin sensitisation	-	0.9482	94.82%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.5429	54.29%
Acute Oral Toxicity (c)	III	0.8078	80.78%
Estrogen receptor binding	-	0.7526	75.26%
Androgen receptor binding	-	0.7951	79.51%
Thyroid receptor binding	-	0.5705	57.05%
Glucocorticoid receptor binding	-	0.5594	55.94%
Aromatase binding	-	0.8365	83.65%
PPAR gamma	-	0.8077	80.77%
Honey bee toxicity	-	0.9001	90.01%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.9500	95.00%
Fish aquatic toxicity	-	0.6037	60.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	89.89%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.70%	96.09%

Plants that contains it

• Stauntonia hexaphylla

Cross-Links

• PubChem: 5459845
• NPASS: NPC231722