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Glucosylsucrose derivative 3

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID b5c649a4-efbe-4451-bf61-5041940478fd
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2R,3S,5S)-2-[(2R,5S)-2-[(2R,3S,5S)-2-[2-[(2S,3R,4R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H52O26/c31-1-7-12(37)17(42)21(46)26(48-7)52-22-18(43)13(38)8(2-32)49-27(22)53-23-19(44)14(39)9(3-33)50-28(23)54-24-20(45)15(40)10(4-34)51-29(24)56-30(6-36)25(47)16(41)11(5-35)55-30/h7-29,31-47H,1-6H2/t7?,8?,9?,10?,11?,12-,13-,14-,15?,16+,17?,18?,19?,20?,21+,22?,23+,24?,25-,26-,27-,28-,29?,30+/m1/s1
InChI Key JFSPEAOTYUCNFS-RZNBSGJJSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O26
Molecular Weight 828.70 g/mol
Exact Mass 828.27468176 g/mol
Topological Polar Surface Area (TPSA) 427.00 Ų
XlogP -8.50
Atomic LogP (AlogP) -11.92
H-Bond Acceptor 26
H-Bond Donor 17
Rotatable Bonds 14

Synonyms

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DTXSID201335565
(2R,3S,5S)-2-((2R,5S)-2-((2R,3S,5S)-2-(2-((2S,3R,4R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
(2R,3S,5S)-2-[(2R,5S)-2-[(2R,3S,5S)-2-[2-[(2S,3R,4R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
RefChem:143650
GlyTouCan:G50532UQ
DTXCID901765353
G50532UQ
(2R,3S,5S)-2-(((2R,5S)-2-(((2R,3S,5S)-2-((2-(((2S,3R,4R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CHEBI:207668
(5xi)-alpha-L-threo-Hex-2-ulofuranosyl alpha-D-threo-hexopyranosyl-(1->2)-alpha-D-glycero-hexopyranosyl-(1->2)-alpha-D-threo-hexopyranosyl-(1->2)hexopyranoside

2D Structure

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2D Structure of Glucosylsucrose derivative 3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9685 96.85%
Caco-2 - 0.9002 90.02%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.9000 90.00%
Subcellular localzation Mitochondria 0.7796 77.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9192 91.92%
OATP1B3 inhibitior + 0.9556 95.56%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.7886 78.86%
P-glycoprotein inhibitior - 0.4684 46.84%
P-glycoprotein substrate - 0.9469 94.69%
CYP3A4 substrate + 0.5347 53.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8378 83.78%
CYP3A4 inhibition - 0.9410 94.10%
CYP2C9 inhibition - 0.9095 90.95%
CYP2C19 inhibition - 0.8373 83.73%
CYP2D6 inhibition - 0.9278 92.78%
CYP1A2 inhibition - 0.9418 94.18%
CYP2C8 inhibition - 0.8035 80.35%
CYP inhibitory promiscuity - 0.8369 83.69%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6497 64.97%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9127 91.27%
Skin irritation - 0.8917 89.17%
Skin corrosion - 0.9712 97.12%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7654 76.54%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.9750 97.50%
skin sensitisation - 0.9425 94.25%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.5794 57.94%
Acute Oral Toxicity (c) IV 0.5888 58.88%
Estrogen receptor binding + 0.6976 69.76%
Androgen receptor binding + 0.5955 59.55%
Thyroid receptor binding - 0.5070 50.70%
Glucocorticoid receptor binding - 0.6652 66.52%
Aromatase binding + 0.6856 68.56%
PPAR gamma + 0.6283 62.83%
Honey bee toxicity - 0.5792 57.92%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6750 67.50%
Fish aquatic toxicity - 0.7319 73.19%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 96.62% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 90.06% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.27% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.10% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.83% 86.92%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.35% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.02% 95.50%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 81.93% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 80.72% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.51% 85.14%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.11% 97.36%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139586875
LOTUS LTS0024920
wikiData Q77516560