Hex2ulof(?2-1)Hex2ulof(?2-6)Hex(?1-2?)Hex2ulof

Details

• Internal ID: 498b4400-a1c4-4e91-a630-286bbe75b3ef
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[2-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
• SMILES (Canonical): C(C1C(C(C(O1)(CO)OCC2(C(C(C(O2)CO)O)O)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O
• SMILES (Isomeric): C(C1C(C(C(O1)(CO)OCC2(C(C(C(O2)CO)O)O)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O
• InChI: InChI=1S/C24H42O21/c25-1-8-13(31)18(36)22(5-28,42-8)40-7-24(20(38)15(33)10(3-27)44-24)39-4-11-12(30)16(34)17(35)21(41-11)45-23(6-29)19(37)14(32)9(2-26)43-23/h8-21,25-38H,1-7H2
• InChI Key: BWVSLABQFSDSOP-UHFFFAOYSA-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): -9.74
• H-Bond Acceptor: 21
• H-Bond Donor: 14
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9657	96.57%
Caco-2	-	0.8921	89.21%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8039	80.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8952	89.52%
OATP1B3 inhibitior	+	0.9595	95.95%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6646	66.46%
P-glycoprotein inhibitior	-	0.4629	46.29%
P-glycoprotein substrate	-	0.9076	90.76%
CYP3A4 substrate	+	0.5490	54.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8378	83.78%
CYP3A4 inhibition	-	0.9694	96.94%
CYP2C9 inhibition	-	0.9282	92.82%
CYP2C19 inhibition	-	0.8641	86.41%
CYP2D6 inhibition	-	0.9351	93.51%
CYP1A2 inhibition	-	0.9375	93.75%
CYP2C8 inhibition	-	0.7438	74.38%
CYP inhibitory promiscuity	-	0.9306	93.06%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6409	64.09%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9062	90.62%
Skin irritation	-	0.8812	88.12%
Skin corrosion	-	0.9632	96.32%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8130	81.30%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.8875	88.75%
skin sensitisation	-	0.9398	93.98%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7314	73.14%
Acute Oral Toxicity (c)	IV	0.5550	55.50%
Estrogen receptor binding	+	0.6804	68.04%
Androgen receptor binding	+	0.6302	63.02%
Thyroid receptor binding	-	0.5348	53.48%
Glucocorticoid receptor binding	-	0.6081	60.81%
Aromatase binding	+	0.7407	74.07%
PPAR gamma	+	0.6037	60.37%
Honey bee toxicity	-	0.7091	70.91%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7250	72.50%
Fish aquatic toxicity	-	0.7012	70.12%

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	97.15%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.10%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.84%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.76%	96.09%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.50%	95.83%
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	86.70%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	84.01%	94.73%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.96%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.99%	97.09%

Plants that contains it

• Asparagus cochinchinensis

Cross-Links

• PubChem: 73803788
• LOTUS: LTS0108892
• wikiData: Q104947704