1F-Fructofuranosylnystose

Details

• Internal ID: b378bc92-ac1c-4160-a4e5-95371b16ebd5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)COC4(C(C(C(O4)CO)O)O)COC5(C(C(C(O5)CO)O)O)CO)O)O)O)O
• SMILES (Isomeric): C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO)O)O)O)O
• InChI: InChI=1S/C30H52O26/c31-1-10-15(37)20(42)21(43)26(51-10)56-30(25(47)19(41)14(5-35)55-30)9-50-29(24(46)18(40)13(4-34)54-29)8-49-28(23(45)17(39)12(3-33)53-28)7-48-27(6-36)22(44)16(38)11(2-32)52-27/h10-26,31-47H,1-9H2/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21-,22+,23+,24+,25+,26-,27-,28-,29-,30+/m1/s1
• InChI Key: QNTKVQQLMHZOKP-NEJDVEAASA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₂₆
• Molecular Weight: 828.70 g/mol
• Exact Mass: 828.27468176 g/mol
• Topological Polar Surface Area (TPSA): 427.00 Ų
• XlogP: -9.20
• Atomic LogP (AlogP): -11.92
• H-Bond Acceptor: 26
• H-Bond Donor: 17
• Rotatable Bonds: 17

Synonyms

• 59432-60-9
• Fructosylnystose
• UNII-0V2S93VI5J
• 0V2S93VI5J
• (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• C30-H52-O26
• FRUCTOSYL NYSTOSE
• 1F-FRUCTOSYLNYSTOSE
• FRUCTOFURANOSYL NYSTOSE
• GF-4
• SCHEMBL21219518
• DTXSID60974839
• .alpha.-D-Glucopyranoside, O-.beta.-D-fructofuranosyl-(2.fwdarw.1)-O-.beta.-D-fructofuranosyl-(2.fwdarw.1)-O-.beta.-D-fructofuranosyl-(2.fwdarw.1)-.beta.-D-fructofuranosyl
• HY-N2577
• s9447
• AKOS037515275
• CCG-270515
• AC-35104
• AS-79853
• PD088013
• CS-0022914
• E78580
• Q27237281
• .ALPHA.-D-GLUCOPYRANOSIDE, O-.BETA.-D-FRUCTOFURANOSYL-(2->1)-O-.BETA.-D-FRUCTOFURANOSYL-(2->1)-O-.BETA.-D-FRUCTOFURANOSYL-(2->1)-.BETA.-D-FRUCTOFURANOSYL
• alpha-D-Glucopyranoside, O-beta-D-fructofuranosyl-(2-1)-O-beta-D-fructofuranosyl-(2-1)-O-beta-D-fructofuranosyl-(2-1)-beta-D-fructofuranosyl
• Hex-2-ulofuranosyl-(2->1)hex-2-ulofuranosyl-(2->1)hex-2-ulofuranosyl-(2->1)hex-2-ulofuranosyl hexopyranoside

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9657	96.57%
Caco-2	-	0.8823	88.23%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8039	80.39%
OATP2B1 inhibitior	-	0.7286	72.86%
OATP1B1 inhibitior	+	0.8901	89.01%
OATP1B3 inhibitior	+	0.9595	95.95%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6269	62.69%
P-glycoprotein inhibitior	+	0.6334	63.34%
P-glycoprotein substrate	-	0.9208	92.08%
CYP3A4 substrate	+	0.5349	53.49%
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	-	0.7897	78.97%
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	-	0.9032	90.32%
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	+	0.8245	82.45%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.9125	91.25%
skin sensitisation	-	0.9398	93.98%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6328	63.28%
Acute Oral Toxicity (c)	IV	0.5550	55.50%
Estrogen receptor binding	+	0.7307	73.07%
Androgen receptor binding	+	0.6519	65.19%
Thyroid receptor binding	-	0.5275	52.75%
Glucocorticoid receptor binding	-	0.5926	59.26%
Aromatase binding	+	0.6587	65.87%
PPAR gamma	+	0.6546	65.46%
Honey bee toxicity	-	0.6907	69.07%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7350	73.50%
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	96.21%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.65%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	88.75%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.77%	86.92%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.67%	95.83%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.95%	96.61%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.28%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	80.08%	94.73%

Plants that contains it

• Aucklandia costus

Cross-Links

• PubChem: 3085157
• NPASS: NPC231106
• LOTUS: LTS0051532
• wikiData: Q27237281