GalA(a1-2)aldehydo-Qui

Details

• Internal ID: a7aaf738-32df-4d48-a19f-07ca534a1771
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC(C(C(C(C=O)OC1C(C(C(C(O1)C(=O)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]([C@H]([C@@H]([C@H](C=O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O)O)O)O)O)O
• InChI: InChI=1S/C12H20O11/c1-3(14)5(15)6(16)4(2-13)22-12-9(19)7(17)8(18)10(23-12)11(20)21/h2-10,12,14-19H,1H3,(H,20,21)/t3-,4+,5-,6-,7+,8-,9-,10+,12+/m1/s1
• InChI Key: CSJDAUVLWGFTHJ-QHLZPBRMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₁₁
• Molecular Weight: 340.28 g/mol
• Exact Mass: 340.10056145 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: -3.70
• Atomic LogP (AlogP): -4.43
• 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	-	0.7282	72.82%
Caco-2	-	0.9011	90.11%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7632	76.32%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.9105	91.05%
OATP1B3 inhibitior	+	0.9713	97.13%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9825	98.25%
P-glycoprotein inhibitior	-	0.8988	89.88%
P-glycoprotein substrate	-	0.9453	94.53%
CYP3A4 substrate	-	0.5189	51.89%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.8930	89.30%
CYP3A4 inhibition	-	0.9435	94.35%
CYP2C9 inhibition	-	0.9702	97.02%
CYP2C19 inhibition	-	0.9650	96.50%
CYP2D6 inhibition	-	0.9667	96.67%
CYP1A2 inhibition	-	0.9664	96.64%
CYP2C8 inhibition	-	0.8398	83.98%
CYP inhibitory promiscuity	-	0.9736	97.36%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.7328	73.28%
Eye corrosion	-	0.9465	94.65%
Eye irritation	-	0.9775	97.75%
Skin irritation	-	0.5910	59.10%
Skin corrosion	-	0.8137	81.37%
Ames mutagenesis	-	0.6747	67.47%
Human Ether-a-go-go-Related Gene inhibition	-	0.5967	59.67%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.6547	65.47%
skin sensitisation	-	0.9333	93.33%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.5562	55.62%
Acute Oral Toxicity (c)	III	0.6224	62.24%
Estrogen receptor binding	-	0.5246	52.46%
Androgen receptor binding	-	0.7383	73.83%
Thyroid receptor binding	-	0.5896	58.96%
Glucocorticoid receptor binding	-	0.6507	65.07%
Aromatase binding	-	0.6866	68.66%
PPAR gamma	-	0.6044	60.44%
Honey bee toxicity	-	0.7407	74.07%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.5789	57.89%

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	92.85%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.50%	96.47%
CHEMBL2581	P07339	Cathepsin D	84.80%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.51%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.24%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	83.18%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.27%	85.14%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.60%	85.31%

Plants that contains it

• Sterculia urens

Cross-Links

• PubChem: 162985801
• LOTUS: LTS0074136
• wikiData: Q104969339