Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(?2-1a)Glc

Details

• Internal ID: 33cde762-80a2-497c-a186-7b580768e9ad
• Taxonomy: Organic Polymers > Polysaccharides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,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]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]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)COC6(C(C(C(O6)CO)O)O)COC7(C(C(C(O7)CO)O)O)COC8(C(C(C(O8)CO)O)O)COC9(C(C(C(O9)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)CO)O)O)O)O
• SMILES (Isomeric): C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2([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[C@]6([C@H]([C@@H]([C@H](O6)CO)O)O)CO[C@]7([C@H]([C@@H]([C@H](O7)CO)O)O)CO[C@]8([C@H]([C@@H]([C@H](O8)CO)O)O)CO[C@]9([C@H]([C@@H]([C@H](O9)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)O)O)O)O
• InChI: InChI=1S/C66H112O56/c67-1-22-33(79)44(90)45(91)56(111-22)122-66(55(101)43(89)32(11-77)121-66)21-110-65(54(100)42(88)31(10-76)120-65)20-109-64(53(99)41(87)30(9-75)119-64)19-108-63(52(98)40(86)29(8-74)118-63)18-107-62(51(97)39(85)28(7-73)117-62)17-106-61(50(96)38(84)27(6-72)116-61)16-105-60(49(95)37(83)26(5-71)115-60)15-104-59(48(94)36(82)25(4-70)114-59)14-103-58(47(93)35(81)24(3-69)113-58)13-102-57(12-78)46(92)34(80)23(2-68)112-57/h22-56,67-101H,1-21H2/t22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66?/m1/s1
• InChI Key: GJJZLLGOZQMFSQ-ZDNJPGIUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₆H₁₁₂O₅₆
• Molecular Weight: 1801.60 g/mol
• Exact Mass: 1800.5916223 g/mol
• Topological Polar Surface Area (TPSA): 902.00 Ų
• XlogP: -20.30
• Atomic LogP (AlogP): -24.96
• H-Bond Acceptor: 56
• H-Bond Donor: 35
• Rotatable Bonds: 41

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	-	0.8596	85.96%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8039	80.39%
OATP2B1 inhibitior	-	1.0000	100.00%
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	+	0.8778	87.78%
P-glycoprotein inhibitior	+	0.7405	74.05%
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	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6409	64.09%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.8968	89.68%
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	+	0.8225	82.25%
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	+	0.7566	75.66%
Androgen receptor binding	+	0.7306	73.06%
Thyroid receptor binding	+	0.5975	59.75%
Glucocorticoid receptor binding	+	0.6666	66.66%
Aromatase binding	+	0.6434	64.34%
PPAR gamma	+	0.7477	74.77%
Honey bee toxicity	-	0.6907	69.07%
Biodegradation	-	0.7000	70.00%
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

• Codonopsis pilosula
• Taraxacum mongolicum

Cross-Links

• PubChem: 44630352
• NPASS: NPC231944