3-O-beta-D-Galactopyranuronosyl-D-galactose

Details

• Internal ID: 57a7bcc1-57b2-44c5-a712-864dd01c81a7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucuronides > O-glucuronides
• IUPAC Name: 3,4,5-trihydroxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O
• SMILES (Isomeric): C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O
• InChI: InChI=1S/C12H20O12/c13-1-2-3(14)8(7(18)11(21)22-2)23-12-6(17)4(15)5(16)9(24-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)
• InChI Key: GGFHJVYVXSKMOX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₁₂
• Molecular Weight: 356.28 g/mol
• Exact Mass: 356.09547607 g/mol
• Topological Polar Surface Area (TPSA): 207.00 Ų
• XlogP: -3.90
• Atomic LogP (AlogP): -5.30
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 4

Synonyms

• RefChem:1018722
• G73439FO
• 3-O-beta-D-Galactopyranuronosyl-D-galactose
• SCHEMBL20243573
• CHEBI:175568
• 3,4,5-trihydroxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9222	92.22%
Caco-2	-	0.9388	93.88%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7655	76.55%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.9163	91.63%
OATP1B3 inhibitior	+	0.9449	94.49%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9711	97.11%
P-glycoprotein inhibitior	-	0.8954	89.54%
P-glycoprotein substrate	-	0.9858	98.58%
CYP3A4 substrate	-	0.5504	55.04%
CYP2C9 substrate	-	0.8071	80.71%
CYP2D6 substrate	-	0.8798	87.98%
CYP3A4 inhibition	-	0.9430	94.30%
CYP2C9 inhibition	-	0.9438	94.38%
CYP2C19 inhibition	-	0.9552	95.52%
CYP2D6 inhibition	-	0.9518	95.18%
CYP1A2 inhibition	-	0.9694	96.94%
CYP2C8 inhibition	-	0.8231	82.31%
CYP inhibitory promiscuity	-	0.9125	91.25%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7527	75.27%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9507	95.07%
Skin irritation	-	0.8777	87.77%
Skin corrosion	-	0.9702	97.02%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6907	69.07%
Micronuclear	-	0.7041	70.41%
Hepatotoxicity	-	0.8572	85.72%
skin sensitisation	-	0.9371	93.71%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.5533	55.33%
Acute Oral Toxicity (c)	IV	0.5011	50.11%
Estrogen receptor binding	-	0.6578	65.78%
Androgen receptor binding	-	0.6381	63.81%
Thyroid receptor binding	-	0.5383	53.83%
Glucocorticoid receptor binding	-	0.7639	76.39%
Aromatase binding	-	0.4875	48.75%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7574	75.74%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6855	68.55%
Fish aquatic toxicity	-	0.8082	80.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.90%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.92%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.52%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.49%	86.92%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.02%	94.33%

Plants that contains it

• Aegle marmelos

Cross-Links

• PubChem: 13915951
• LOTUS: LTS0039033
• wikiData: Q75062877