Glc(a1-3)Glc(a1-3)Glc(a1-3)b-Glc

Details

• Internal ID: 48991f6e-0423-48db-ae5e-bf883a766a97
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
• SMILES (Canonical): C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
• SMILES (Isomeric): C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C24H42O21/c25-1-5-9(29)13(33)14(34)22(40-5)44-19-11(31)7(3-27)42-24(16(19)36)45-20-12(32)8(4-28)41-23(17(20)37)43-18-10(30)6(2-26)39-21(38)15(18)35/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14-,15-,16-,17-,18+,19+,20+,21-,22-,23-,24-/m1/s1
• InChI Key: OLBQXBHLZOAVSV-IOBBOMSYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₂O₂₁
• Molecular Weight: 666.60 g/mol
• Exact Mass: 666.22185834 g/mol
• Topological Polar Surface Area (TPSA): 348.00 Ų
• XlogP: -7.40
• Atomic LogP (AlogP): -9.75
• 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	-	0.9680	96.80%
Caco-2	-	0.9059	90.59%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7116	71.16%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.9297	92.97%
OATP1B3 inhibitior	+	0.9559	95.59%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9376	93.76%
P-glycoprotein inhibitior	-	0.6619	66.19%
P-glycoprotein substrate	-	0.9843	98.43%
CYP3A4 substrate	-	0.5749	57.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8414	84.14%
CYP3A4 inhibition	-	0.9645	96.45%
CYP2C9 inhibition	-	0.9376	93.76%
CYP2C19 inhibition	-	0.9083	90.83%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.9610	96.10%
CYP2C8 inhibition	-	0.9290	92.90%
CYP inhibitory promiscuity	-	0.8898	88.98%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6495	64.95%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.8999	89.99%
Skin irritation	-	0.8992	89.92%
Skin corrosion	-	0.9738	97.38%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7231	72.31%
Micronuclear	-	0.7941	79.41%
Hepatotoxicity	-	0.9375	93.75%
skin sensitisation	-	0.9455	94.55%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.5791	57.91%
Acute Oral Toxicity (c)	IV	0.6266	62.66%
Estrogen receptor binding	+	0.5610	56.10%
Androgen receptor binding	+	0.5493	54.93%
Thyroid receptor binding	-	0.5256	52.56%
Glucocorticoid receptor binding	-	0.7182	71.82%
Aromatase binding	+	0.7092	70.92%
PPAR gamma	+	0.5937	59.37%
Honey bee toxicity	-	0.6810	68.10%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.8800	88.00%

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	93.36%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	88.80%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.68%	96.09%
CHEMBL3589	P55263	Adenosine kinase	86.58%	98.05%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.77%	83.57%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.05%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163043619
• LOTUS: LTS0100729
• wikiData: Q105193894