HexA(?1-2)Hex(?1-3)[Hex(?1-4)]Hex

Details

• Internal ID: d6b7291b-304b-4f7f-8fb8-725df07dda7a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 6-[2-[2,3-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): C(C1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)CO)O)O)O)O
• SMILES (Isomeric): C(C1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)CO)O)O)O)O
• InChI: InChI=1S/C24H40O22/c25-1-4-7(28)9(30)13(34)22(41-4)43-16-6(3-27)40-21(39)15(36)17(16)44-24-19(11(32)8(29)5(2-26)42-24)46-23-14(35)10(31)12(33)18(45-23)20(37)38/h4-19,21-36,39H,1-3H2,(H,37,38)
• InChI Key: ZSOQHAJDQJYRMB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₀O₂₂
• Molecular Weight: 680.60 g/mol
• Exact Mass: 680.20112290 g/mol
• Topological Polar Surface Area (TPSA): 365.00 Ų
• XlogP: -7.70
• Atomic LogP (AlogP): -9.66
• 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	-	0.9451	94.51%
Caco-2	-	0.9048	90.48%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.7647	76.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9014	90.14%
OATP1B3 inhibitior	+	0.9505	95.05%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8387	83.87%
P-glycoprotein inhibitior	-	0.6426	64.26%
P-glycoprotein substrate	-	0.9715	97.15%
CYP3A4 substrate	+	0.5161	51.61%
CYP2C9 substrate	-	0.8071	80.71%
CYP2D6 substrate	-	0.8798	87.98%
CYP3A4 inhibition	-	0.9569	95.69%
CYP2C9 inhibition	-	0.9464	94.64%
CYP2C19 inhibition	-	0.9418	94.18%
CYP2D6 inhibition	-	0.9479	94.79%
CYP1A2 inhibition	-	0.9680	96.80%
CYP2C8 inhibition	-	0.7874	78.74%
CYP inhibitory promiscuity	-	0.9098	90.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7125	71.25%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9105	91.05%
Skin irritation	-	0.8918	89.18%
Skin corrosion	-	0.9694	96.94%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6566	65.66%
Micronuclear	-	0.7541	75.41%
Hepatotoxicity	-	0.8500	85.00%
skin sensitisation	-	0.9416	94.16%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.7774	77.74%
Acute Oral Toxicity (c)	IV	0.5991	59.91%
Estrogen receptor binding	+	0.6146	61.46%
Androgen receptor binding	+	0.6037	60.37%
Thyroid receptor binding	-	0.5112	51.12%
Glucocorticoid receptor binding	-	0.6495	64.95%
Aromatase binding	+	0.6811	68.11%
PPAR gamma	+	0.5904	59.04%
Honey bee toxicity	-	0.7000	70.00%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7155	71.55%
Fish aquatic toxicity	-	0.8332	83.32%

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	91.22%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.97%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.06%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	81.84%	92.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.68%	97.36%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.04%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162872676
• LOTUS: LTS0209012
• wikiData: Q105382615