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((2R,3R,4S,5R,6R)-5-((2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl)oxy-2-((2S,3R,4S,5S,6R)-2-((2R,3R,4S,5R,6S)-4,6-dihydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl)oxy-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl) hydrogen sulfate

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 56e37af6-21a8-4c4a-b93f-008a65c37489
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides > Oligosaccharide sulfates
IUPAC Name [(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-4,6-dihydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H42O39S6/c25-1-5-9(27)11(29)18(61-67(42,43)44)22(54-5)57-15-8(4-52-65(36,37)38)56-23(19(13(15)31)62-68(45,46)47)59-16-10(28)6(2-26)55-24(20(16)63-69(48,49)50)58-14-7(3-51-64(33,34)35)53-21(32)17(12(14)30)60-66(39,40)41/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/t5-,6-,7-,8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+,23-,24+/m1/s1
InChI Key CFLYIPGVTFOQCI-SQESNNFJSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C24H42O39S6
Molecular Weight 1147.00 g/mol
Exact Mass 1145.9627485 g/mol
Topological Polar Surface Area (TPSA) 658.00 Ų
XlogP -10.80
Atomic LogP (AlogP) -10.79
H-Bond Acceptor 33
H-Bond Donor 14
Rotatable Bonds 22

Synonyms

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GlyTouCan:G94433FR
G94433FR
((2R,3R,4S,5R,6R)-5-((2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl)oxy-2-((2S,3R,4S,5S,6R)-2-((2R,3R,4S,5R,6S)-4,6-dihydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl)oxy-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl) hydrogen sulfate
SCHEMBL14125349

2D Structure

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2D Structure of ((2R,3R,4S,5R,6R)-5-((2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl)oxy-2-((2S,3R,4S,5S,6R)-2-((2R,3R,4S,5R,6S)-4,6-dihydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl)oxy-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl) hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9328 93.28%
Caco-2 - 0.8645 86.45%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5429 54.29%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8934 89.34%
OATP1B3 inhibitior + 0.9411 94.11%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6836 68.36%
P-glycoprotein inhibitior + 0.7076 70.76%
P-glycoprotein substrate - 0.8544 85.44%
CYP3A4 substrate + 0.5717 57.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8557 85.57%
CYP3A4 inhibition - 0.9704 97.04%
CYP2C9 inhibition - 0.8170 81.70%
CYP2C19 inhibition - 0.7997 79.97%
CYP2D6 inhibition - 0.8904 89.04%
CYP1A2 inhibition - 0.8033 80.33%
CYP2C8 inhibition - 0.8141 81.41%
CYP inhibitory promiscuity - 0.9476 94.76%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6204 62.04%
Carcinogenicity (trinary) Non-required 0.5970 59.70%
Eye corrosion - 0.9573 95.73%
Eye irritation - 0.8928 89.28%
Skin irritation - 0.8068 80.68%
Skin corrosion - 0.8874 88.74%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7447 74.47%
Micronuclear + 0.7159 71.59%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.7926 79.26%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity - 0.6889 68.89%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.8345 83.45%
Acute Oral Toxicity (c) III 0.5208 52.08%
Estrogen receptor binding + 0.7372 73.72%
Androgen receptor binding + 0.7044 70.44%
Thyroid receptor binding - 0.5257 52.57%
Glucocorticoid receptor binding - 0.5578 55.78%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6658 66.58%
Honey bee toxicity - 0.5562 55.62%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6955 69.55%
Fish aquatic toxicity - 0.4274 42.74%

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 96.99% 95.93%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.96% 86.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.87% 96.09%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.54% 95.83%
CHEMBL5255 O00206 Toll-like receptor 4 85.56% 92.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.12% 96.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.07% 91.11%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.08% 94.33%

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 11966248
LOTUS LTS0250954
wikiData Q104956726