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[6-[4-[3,4-Dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[26-[5-(dimethylamino)pentylamino]-5-hydroxy-2-methyl-13,26-dioxohexacosan-4-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate

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 a8a6ed34-191a-4ed2-8858-c1e1e43f8732
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[26-[5-(dimethylamino)pentylamino]-5-hydroxy-2-methyl-13,26-dioxohexacosan-4-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C62H108N2O24/c1-38(2)33-46(44(70)29-23-18-15-17-22-28-43(69)27-21-16-13-11-9-10-12-14-19-24-30-50(72)63-31-25-20-26-32-64(7)8)85-61-57(88-60-53(75)51(73)47(35-78-60)81-39(3)65)55(45(71)34-77-61)87-59-54(76)52(74)48(36-79-59)86-62-58(84-42(6)68)56(83-41(5)67)49(37-80-62)82-40(4)66/h38,44-49,51-62,70-71,73-76H,9-37H2,1-8H3,(H,63,72)
InChI Key ZUDNUEGJIPHGDN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C62H108N2O24
Molecular Weight 1265.50 g/mol
Exact Mass 1264.72920232 g/mol
Topological Polar Surface Area (TPSA) 350.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 3.72
H-Bond Acceptor 25
H-Bond Donor 7
Rotatable Bonds 42

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[4-[3,4-Dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[26-[5-(dimethylamino)pentylamino]-5-hydroxy-2-methyl-13,26-dioxohexacosan-4-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7485 74.85%
Caco-2 - 0.8601 86.01%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5594 55.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8624 86.24%
OATP1B3 inhibitior + 0.9067 90.67%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9532 95.32%
P-glycoprotein inhibitior + 0.7440 74.40%
P-glycoprotein substrate + 0.7845 78.45%
CYP3A4 substrate + 0.7490 74.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8446 84.46%
CYP3A4 inhibition - 0.5791 57.91%
CYP2C9 inhibition - 0.8882 88.82%
CYP2C19 inhibition - 0.9368 93.68%
CYP2D6 inhibition - 0.8893 88.93%
CYP1A2 inhibition - 0.9531 95.31%
CYP2C8 inhibition + 0.4538 45.38%
CYP inhibitory promiscuity - 0.9934 99.34%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5980 59.80%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.8985 89.85%
Skin irritation - 0.7922 79.22%
Skin corrosion - 0.9297 92.97%
Ames mutagenesis - 0.5754 57.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3735 37.35%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5127 51.27%
skin sensitisation - 0.8946 89.46%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8781 87.81%
Acute Oral Toxicity (c) III 0.6511 65.11%
Estrogen receptor binding + 0.8365 83.65%
Androgen receptor binding + 0.5885 58.85%
Thyroid receptor binding + 0.5358 53.58%
Glucocorticoid receptor binding + 0.7292 72.92%
Aromatase binding + 0.6388 63.88%
PPAR gamma + 0.7804 78.04%
Honey bee toxicity - 0.6346 63.46%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity - 0.5345 53.45%

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
CHEMBL2581 P07339 Cathepsin D 99.69% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.67% 83.82%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.57% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.01% 91.11%
CHEMBL2179 P04062 Beta-glucocerebrosidase 98.59% 85.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.52% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.40% 93.10%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 97.15% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.92% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 96.25% 96.47%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.94% 90.08%
CHEMBL1829 O15379 Histone deacetylase 3 94.84% 95.00%
CHEMBL325 Q13547 Histone deacetylase 1 94.71% 95.92%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 94.66% 96.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.74% 95.89%
CHEMBL2514 O95665 Neurotensin receptor 2 92.65% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.02% 96.77%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 92.01% 94.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.91% 97.29%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 91.17% 98.75%
CHEMBL5255 O00206 Toll-like receptor 4 91.15% 92.50%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 90.84% 89.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.05% 89.00%
CHEMBL237 P41145 Kappa opioid receptor 89.89% 98.10%
CHEMBL340 P08684 Cytochrome P450 3A4 89.68% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.19% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.93% 90.17%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 88.61% 95.36%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.20% 94.66%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.93% 96.90%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.89% 91.24%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.86% 97.50%
CHEMBL1937 Q92769 Histone deacetylase 2 86.38% 94.75%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 86.02% 97.50%
CHEMBL2996 Q05655 Protein kinase C delta 85.95% 97.79%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.68% 98.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.49% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.42% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.93% 90.71%
CHEMBL1075317 P61964 WD repeat-containing protein 5 84.91% 96.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.01% 93.56%
CHEMBL1914 P06276 Butyrylcholinesterase 83.00% 95.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.93% 97.47%
CHEMBL321 P14780 Matrix metalloproteinase 9 82.72% 92.12%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.76% 82.50%
CHEMBL3401 O75469 Pregnane X receptor 81.07% 94.73%
CHEMBL5028 O14672 ADAM10 81.01% 97.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.85% 89.44%
CHEMBL3629 P68400 Casein kinase II alpha 80.20% 98.89%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 80.14% 92.26%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.00% 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 23427505
LOTUS LTS0022026
wikiData Q105383526