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(2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 2bd39397-008a-4125-be20-c81847343f65
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)O)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
SMILES (Isomeric) C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
InChI InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1
InChI Key BYSGBSNPRWKUQH-UJDJLXLFSA-N
Popularity 25,643 references in papers

Physical and Chemical Properties

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Molecular Formula C24H42O21
Molecular Weight 666.60 g/mol
Exact Mass 666.22185834 g/mol
Topological Polar Surface Area (TPSA) 348.00 Ų
XlogP -8.50
Atomic LogP (AlogP) -9.75
H-Bond Acceptor 21
H-Bond Donor 14
Rotatable Bonds 10

Synonyms

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9005-79-2
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Lyoglycogen
Phytoglycogen
GLYCOGEN FROM BOVINE LIVER
bmse000232
C00182
SCHEMBL3186799
DTXSID201112573
AKOS016010322
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of (2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9680 96.80%
Caco-2 - 0.9118 91.18%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7116 71.16%
OATP2B1 inhibitior - 0.8611 86.11%
OATP1B1 inhibitior + 0.9171 91.71%
OATP1B3 inhibitior + 0.9559 95.59%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.7780 77.80%
P-glycoprotein inhibitior - 0.6973 69.73%
P-glycoprotein substrate - 0.9636 96.36%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8414 84.14%
CYP3A4 inhibition - 0.9645 96.45%
CYP2C9 inhibition - 0.9376 93.76%
CYP2C19 inhibition - 0.9083 90.83%
CYP2D6 inhibition - 0.9399 93.99%
CYP1A2 inhibition - 0.9610 96.10%
CYP2C8 inhibition - 0.8717 87.17%
CYP inhibitory promiscuity - 0.8898 88.98%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6495 64.95%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9035 90.35%
Skin irritation - 0.8992 89.92%
Skin corrosion - 0.9738 97.38%
Ames mutagenesis - 0.9054 90.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7724 77.24%
Micronuclear - 0.7941 79.41%
Hepatotoxicity - 0.9500 95.00%
skin sensitisation - 0.9455 94.55%
Respiratory toxicity - 0.8333 83.33%
Reproductive toxicity - 0.7444 74.44%
Mitochondrial toxicity - 0.8875 88.75%
Nephrotoxicity - 0.6817 68.17%
Acute Oral Toxicity (c) IV 0.6266 62.66%
Estrogen receptor binding - 0.5057 50.57%
Androgen receptor binding + 0.5490 54.90%
Thyroid receptor binding + 0.5435 54.35%
Glucocorticoid receptor binding - 0.7263 72.63%
Aromatase binding + 0.8025 80.25%
PPAR gamma + 0.5962 59.62%
Honey bee toxicity - 0.5964 59.64%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity - 0.8800 88.00%

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
CHEMBL226 P30542 Adenosine A1 receptor 93.00% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.23% 91.11%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 91.62% 83.57%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.17% 86.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.99% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.94% 96.61%
CHEMBL3589 P55263 Adenosine kinase 82.47% 98.05%

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 439177
LOTUS LTS0108954
wikiData Q174936