GlcA(b1-3)Gal(b1-3)[GlcA(b1-6)]b-Gal

Details

• Internal ID: 937f93da-00b1-465c-a371-68a4603f87c6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• InChI: InChI=1S/C24H38O23/c25-1-3-5(26)16(45-23-12(33)8(29)10(31)18(47-23)20(38)39)14(35)24(43-3)44-15-6(27)4(42-21(40)13(15)34)2-41-22-11(32)7(28)9(30)17(46-22)19(36)37/h3-18,21-35,40H,1-2H2,(H,36,37)(H,38,39)/t3-,4-,5+,6+,7+,8+,9+,10+,11-,12-,13-,14-,15+,16+,17+,18+,21-,22-,23-,24+/m1/s1
• InChI Key: XFCLKEXNVSMDBE-IXTWSQBOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₂₃
• Molecular Weight: 694.50 g/mol
• Exact Mass: 694.18038746 g/mol
• Topological Polar Surface Area (TPSA): 382.00 Ų
• XlogP: -7.40
• Atomic LogP (AlogP): -9.56
• H-Bond Acceptor: 21
• H-Bond Donor: 14
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9616	96.16%
Caco-2	-	0.8955	89.55%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7390	73.90%
OATP2B1 inhibitior	-	0.8626	86.26%
OATP1B1 inhibitior	+	0.9116	91.16%
OATP1B3 inhibitior	+	0.9531	95.31%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8897	88.97%
P-glycoprotein inhibitior	-	0.5185	51.85%
P-glycoprotein substrate	-	0.9574	95.74%
CYP3A4 substrate	+	0.5264	52.64%
CYP2C9 substrate	-	0.8071	80.71%
CYP2D6 substrate	-	0.8798	87.98%
CYP3A4 inhibition	-	0.9430	94.30%
CYP2C9 inhibition	-	0.9403	94.03%
CYP2C19 inhibition	-	0.9406	94.06%
CYP2D6 inhibition	-	0.9508	95.08%
CYP1A2 inhibition	-	0.9721	97.21%
CYP2C8 inhibition	-	0.7273	72.73%
CYP inhibitory promiscuity	-	0.9518	95.18%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7213	72.13%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9045	90.45%
Skin irritation	-	0.8992	89.92%
Skin corrosion	-	0.9619	96.19%
Ames mutagenesis	-	0.8054	80.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6926	69.26%
Micronuclear	-	0.6741	67.41%
Hepatotoxicity	-	0.8500	85.00%
skin sensitisation	-	0.9467	94.67%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.6027	60.27%
Acute Oral Toxicity (c)	IV	0.5807	58.07%
Estrogen receptor binding	+	0.6806	68.06%
Androgen receptor binding	-	0.5159	51.59%
Thyroid receptor binding	-	0.5266	52.66%
Glucocorticoid receptor binding	-	0.6249	62.49%
Aromatase binding	+	0.5808	58.08%
PPAR gamma	+	0.5759	57.59%
Honey bee toxicity	-	0.7430	74.30%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6855	68.55%
Fish aquatic toxicity	-	0.7653	76.53%

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	93.05%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.47%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.07%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.78%	86.92%
CHEMBL5255	O00206	Toll-like receptor 4	83.61%	92.50%
CHEMBL226	P30542	Adenosine A1 receptor	82.39%	95.93%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.28%	94.33%

Plants that contains it

• Aegle marmelos

Cross-Links

• PubChem: 163015292
• LOTUS: LTS0001502
• wikiData: Q105326927