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[2-[5-Acetyloxy-6-(acetyloxymethyl)-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dibenzoyloxy-5-(hydroxymethyl)oxolan-2-yl]methyl benzoate

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 359d87c3-15e6-4597-8298-004b5cf3c848
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [2-[5-acetyloxy-6-(acetyloxymethyl)-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dibenzoyloxy-5-(hydroxymethyl)oxolan-2-yl]methyl benzoate
SMILES (Canonical) CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3(C(C(C(O3)CO)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)COC(=O)C6=CC=CC=C6)COC(=O)C)OC(=O)C)OC7C(C(C(C(O7)CO)O)O)O)O)O)O
SMILES (Isomeric) CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3(C(C(C(O3)CO)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)COC(=O)C6=CC=CC=C6)COC(=O)C)OC(=O)C)OC7C(C(C(C(O7)CO)O)O)O)O)O)O
InChI InChI=1S/C51H60O27/c1-24(54)66-21-32-35(58)37(60)39(62)49(71-32)75-43-42(74-48-38(61)36(59)34(57)30(19-52)70-48)40(69-26(3)56)33(22-67-25(2)55)72-50(43)78-51(23-68-45(63)27-13-7-4-8-14-27)44(76-47(65)29-17-11-6-12-18-29)41(31(20-53)77-51)73-46(64)28-15-9-5-10-16-28/h4-18,30-44,48-50,52-53,57-62H,19-23H2,1-3H3
InChI Key MWMUTIZCPAVABF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H60O27
Molecular Weight 1105.00 g/mol
Exact Mass 1104.33219663 g/mol
Topological Polar Surface Area (TPSA) 384.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -2.44
H-Bond Acceptor 27
H-Bond Donor 8
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[5-Acetyloxy-6-(acetyloxymethyl)-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dibenzoyloxy-5-(hydroxymethyl)oxolan-2-yl]methyl benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8704 87.04%
Caco-2 - 0.8712 87.12%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8117 81.17%
OATP2B1 inhibitior - 0.8621 86.21%
OATP1B1 inhibitior + 0.8167 81.67%
OATP1B3 inhibitior + 0.9270 92.70%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8369 83.69%
P-glycoprotein inhibitior + 0.7459 74.59%
P-glycoprotein substrate - 0.7130 71.30%
CYP3A4 substrate + 0.6727 67.27%
CYP2C9 substrate - 0.7890 78.90%
CYP2D6 substrate - 0.8833 88.33%
CYP3A4 inhibition - 0.9095 90.95%
CYP2C9 inhibition - 0.9101 91.01%
CYP2C19 inhibition - 0.9238 92.38%
CYP2D6 inhibition - 0.9471 94.71%
CYP1A2 inhibition - 0.9233 92.33%
CYP2C8 inhibition + 0.7325 73.25%
CYP inhibitory promiscuity - 0.8814 88.14%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7100 71.00%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9056 90.56%
Skin irritation - 0.8591 85.91%
Skin corrosion - 0.9654 96.54%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7759 77.59%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.7716 77.16%
skin sensitisation - 0.9138 91.38%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity + 0.6140 61.40%
Acute Oral Toxicity (c) III 0.5905 59.05%
Estrogen receptor binding + 0.8308 83.08%
Androgen receptor binding + 0.6917 69.17%
Thyroid receptor binding + 0.5753 57.53%
Glucocorticoid receptor binding + 0.6897 68.97%
Aromatase binding + 0.5510 55.10%
PPAR gamma + 0.7705 77.05%
Honey bee toxicity - 0.7158 71.58%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5655 56.55%
Fish aquatic toxicity + 0.9213 92.13%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.72% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.09% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.05% 86.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 94.10% 83.00%
CHEMBL226 P30542 Adenosine A1 receptor 93.86% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.01% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.39% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 91.70% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 90.65% 91.49%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.93% 94.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.51% 96.00%
CHEMBL5028 O14672 ADAM10 86.09% 97.50%
CHEMBL4208 P20618 Proteasome component C5 84.80% 90.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.42% 81.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.39% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.87% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 81.23% 92.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.97% 95.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Polygala amarella

Cross-Links

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PubChem 14539992
LOTUS LTS0029502
wikiData Q105173661