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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)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-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 51b5eda3-1947-4eaa-a8c5-563532c473b7
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)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-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) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)NC5C=C(C(C(C5O)O)OC6C(C(C(C(O6)CO)O)O)O)CO
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)N[C@H]5C=C([C@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO
InChI InChI=1S/C37H63NO28/c1-8-15(38-10-2-9(3-39)29(20(48)16(10)44)63-35-26(54)19(47)17(45)11(4-40)60-35)18(46)25(53)34(58-8)64-31-13(6-42)61-37(27(55)22(31)50)66-32-14(7-43)62-36(28(56)23(32)51)65-30-12(5-41)59-33(57)24(52)21(30)49/h2,8,10-57H,3-7H2,1H3/t8-,10+,11-,12-,13-,14-,15-,16+,17-,18+,19+,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m1/s1
InChI Key QJVCSMHPOFJVHR-MMVYLTQSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H63NO28
Molecular Weight 969.90 g/mol
Exact Mass 969.35366035 g/mol
Topological Polar Surface Area (TPSA) 479.00 Ų
XlogP -12.80
Atomic LogP (AlogP) -12.92
H-Bond Acceptor 29
H-Bond Donor 20
Rotatable Bonds 15

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)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-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 - 0.8727 87.27%
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 + 0.5676 56.76%
P-glycoprotein inhibitior + 0.6929 69.29%
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 + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6405 64.05%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9105 91.05%
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 + 0.8330 83.30%
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 + 0.8011 80.11%
Androgen receptor binding + 0.6701 67.01%
Thyroid receptor binding + 0.5332 53.32%
Glucocorticoid receptor binding + 0.6042 60.42%
Aromatase binding + 0.6171 61.71%
PPAR gamma + 0.7186 71.86%
Honey bee toxicity - 0.6674 66.74%
Biodegradation - 0.7750 77.50%
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 163017619
LOTUS LTS0086405
wikiData Q105222888