Gal(b1-2)aldehydo-Rib

Details

• Internal ID: 7ffbe3ec-8fb1-4cf7-b996-7328d2787c3c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2R,3R,4R)-3,4,5-trihydroxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanal
• SMILES (Canonical): C(C1C(C(C(C(O1)OC(C=O)C(C(CO)O)O)O)O)O)O
• SMILES (Isomeric): C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](C=O)[C@@H]([C@@H](CO)O)O)O)O)O)O
• InChI: InChI=1S/C11H20O10/c12-1-4(15)7(16)5(2-13)20-11-10(19)9(18)8(17)6(3-14)21-11/h2,4-12,14-19H,1,3H2/t4-,5+,6-,7-,8+,9+,10-,11-/m1/s1
• InChI Key: AXHPKHDTOXXPGU-URRAVXEXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₁₀
• Molecular Weight: 312.27 g/mol
• Exact Mass: 312.10564683 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: -4.40
• Atomic LogP (AlogP): -4.92
• H-Bond Acceptor: 10
• H-Bond Donor: 7
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9186	91.86%
Caco-2	-	0.9253	92.53%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7319	73.19%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9058	90.58%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9904	99.04%
P-glycoprotein inhibitior	-	0.9032	90.32%
P-glycoprotein substrate	-	0.9519	95.19%
CYP3A4 substrate	-	0.5174	51.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8558	85.58%
CYP3A4 inhibition	-	0.9727	97.27%
CYP2C9 inhibition	-	0.9753	97.53%
CYP2C19 inhibition	-	0.9666	96.66%
CYP2D6 inhibition	-	0.9549	95.49%
CYP1A2 inhibition	-	0.9707	97.07%
CYP2C8 inhibition	-	0.9297	92.97%
CYP inhibitory promiscuity	-	0.9768	97.68%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7437	74.37%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9856	98.56%
Skin irritation	-	0.8577	85.77%
Skin corrosion	-	0.9595	95.95%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5195	51.95%
Micronuclear	-	0.8141	81.41%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.9299	92.99%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6118	61.18%
Acute Oral Toxicity (c)	IV	0.6240	62.40%
Estrogen receptor binding	-	0.6126	61.26%
Androgen receptor binding	-	0.7263	72.63%
Thyroid receptor binding	+	0.5183	51.83%
Glucocorticoid receptor binding	-	0.7193	71.93%
Aromatase binding	-	0.5813	58.13%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.6641	66.41%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8900	89.00%
Fish aquatic toxicity	-	0.9267	92.67%

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	92.79%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.63%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.61%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	85.08%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.82%	99.17%
CHEMBL3589	P55263	Adenosine kinase	83.12%	98.05%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.36%	89.34%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.61%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.14%	96.47%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.07%	80.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162902787
• LOTUS: LTS0043918
• wikiData: Q104920551