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(2S,3R,4S,5S,6R)-2-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-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 99f1c157-fe98-4955-a917-987557324b6a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
IUPAC Name (2S,3R,4S,5S,6R)-2-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H53NO23/c1-7-13(32-9-2-8(3-33)25(18(41)14(9)37)53-30-23(46)17(40)15(38)10(4-34)51-30)16(39)22(45)29(49-7)54-27-12(6-36)52-31(24(47)20(27)43)55-26-11(5-35)50-28(48)21(44)19(26)42/h2,7,9-48H,3-6H2,1H3/t7-,9+,10-,11-,12-,13-,14+,15-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-/m1/s1
InChI Key CPEXSUFIHZFMON-NPPSNIQKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H53NO23
Molecular Weight 807.70 g/mol
Exact Mass 807.30083694 g/mol
Topological Polar Surface Area (TPSA) 400.00 Ų
XlogP -10.70
Atomic LogP (AlogP) -10.74
H-Bond Acceptor 24
H-Bond Donor 17
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5S,6R)-2-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-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 - 0.9658 96.58%
Caco-2 - 0.8845 88.45%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5032 50.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8260 82.60%
OATP1B3 inhibitior + 0.9533 95.33%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.7108 71.08%
P-glycoprotein inhibitior + 0.6133 61.33%
P-glycoprotein substrate - 0.6652 66.52%
CYP3A4 substrate + 0.6170 61.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8060 80.60%
CYP3A4 inhibition - 0.9860 98.60%
CYP2C9 inhibition - 0.8677 86.77%
CYP2C19 inhibition - 0.8392 83.92%
CYP2D6 inhibition - 0.8974 89.74%
CYP1A2 inhibition - 0.8791 87.91%
CYP2C8 inhibition - 0.6205 62.05%
CYP inhibitory promiscuity - 0.7163 71.63%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6405 64.05%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9202 92.02%
Skin irritation - 0.8215 82.15%
Skin corrosion - 0.9407 94.07%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8202 82.02%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8745 87.45%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.8676 86.76%
Acute Oral Toxicity (c) IV 0.6165 61.65%
Estrogen receptor binding + 0.7854 78.54%
Androgen receptor binding + 0.6459 64.59%
Thyroid receptor binding - 0.5237 52.37%
Glucocorticoid receptor binding - 0.5428 54.28%
Aromatase binding + 0.6026 60.26%
PPAR gamma + 0.6590 65.90%
Honey bee toxicity - 0.6674 66.74%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.8165 81.65%

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 98.44% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.87% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.57% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 93.94% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.74% 86.92%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 87.87% 83.57%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.73% 97.36%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.53% 95.83%
CHEMBL4208 P20618 Proteasome component C5 81.74% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.17% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.45% 96.00%

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 162917594
LOTUS LTS0140852
wikiData Q104967476