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[(2R,3S,4R,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-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl butanoate

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 fc1af052-bf0b-4ede-8ce7-6fb1b5de427b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
IUPAC Name [(2R,3S,4R,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-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl butanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H69NO29/c1-3-4-18(47)62-10-17-36(71-38-29(57)22(50)19(11(2)63-38)42-13-5-12(6-43)20(48)23(51)21(13)49)27(55)32(60)41(67-17)70-35-16(9-46)66-40(31(59)26(35)54)69-34-15(8-45)65-39(30(58)25(34)53)68-33-14(7-44)64-37(61)28(56)24(33)52/h5,11,13-17,19-46,48-61H,3-4,6-10H2,1-2H3/t11-,13+,14-,15-,16-,17-,19-,20-,21+,22+,23+,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-/m1/s1
InChI Key GSLXMGRVOBOUHX-YQBOFIOMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H69NO29
Molecular Weight 1040.00 g/mol
Exact Mass 1039.39552516 g/mol
Topological Polar Surface Area (TPSA) 486.00 Ų
XlogP -11.40
Atomic LogP (AlogP) -11.57
H-Bond Acceptor 30
H-Bond Donor 19
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4R,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-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl butanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8823 88.23%
Caco-2 - 0.8745 87.45%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.7312 73.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8034 80.34%
OATP1B3 inhibitior + 0.9285 92.85%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8441 84.41%
P-glycoprotein inhibitior + 0.7130 71.30%
P-glycoprotein substrate - 0.5387 53.87%
CYP3A4 substrate + 0.6548 65.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8487 84.87%
CYP3A4 inhibition - 0.9646 96.46%
CYP2C9 inhibition - 0.8943 89.43%
CYP2C19 inhibition - 0.8427 84.27%
CYP2D6 inhibition - 0.8781 87.81%
CYP1A2 inhibition - 0.8358 83.58%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8055 80.55%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6447 64.47%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9057 90.57%
Skin irritation - 0.7907 79.07%
Skin corrosion - 0.9460 94.60%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8083 80.83%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.7500 75.00%
skin sensitisation - 0.8613 86.13%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.9133 91.33%
Acute Oral Toxicity (c) III 0.6308 63.08%
Estrogen receptor binding + 0.8443 84.43%
Androgen receptor binding + 0.6287 62.87%
Thyroid receptor binding + 0.5145 51.45%
Glucocorticoid receptor binding + 0.6847 68.47%
Aromatase binding + 0.6240 62.40%
PPAR gamma + 0.7652 76.52%
Honey bee toxicity - 0.7351 73.51%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.7905 79.05%

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 97.18% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.36% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 92.79% 94.73%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.02% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.65% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.87% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.27% 97.36%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.26% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.68% 99.17%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.92% 95.83%
CHEMBL2581 P07339 Cathepsin D 84.78% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 83.09% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.13% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.65% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.11% 86.33%

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 162889077
LOTUS LTS0052527
wikiData Q105017308