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[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] 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 1f2a12e6-c610-4e0d-b0b0-5d5ba136da6c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
SMILES (Canonical) CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC=C(C=C6)O)CO)OC(=O)C=CC7=CC=C(C=C7)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C
SMILES (Isomeric) CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)CO)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC(=O)C
InChI InChI=1S/C59H72O33/c1-26(64)79-24-37-49(81-27(2)65)50(87-55-45(75)43(73)40(70)33(20-60)82-55)47(77)57(85-37)88-51-48(86-39(69)19-13-29-10-16-32(67)17-11-29)36(23-63)84-58(52(51)89-56-46(76)44(74)41(71)34(21-61)83-56)92-59(25-80-38(68)18-12-28-8-14-31(66)15-9-28)53(42(72)35(22-62)91-59)90-54(78)30-6-4-3-5-7-30/h3-19,33-37,40-53,55-58,60-63,66-67,70-77H,20-25H2,1-2H3/b18-12+,19-13+/t33-,34-,35-,36-,37-,40-,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51+,52-,53+,55+,56+,57+,58-,59+/m1/s1
InChI Key IMOMQWSGISWIID-BDGZMTBQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H72O33
Molecular Weight 1309.20 g/mol
Exact Mass 1308.3955847 g/mol
Topological Polar Surface Area (TPSA) 498.00 Ų
XlogP -2.30
Atomic LogP (AlogP) -4.98
H-Bond Acceptor 33
H-Bond Donor 14
Rotatable Bonds 24

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7327 73.27%
Caco-2 - 0.8653 86.53%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.9286 92.86%
Subcellular localzation Mitochondria 0.8104 81.04%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8039 80.39%
OATP1B3 inhibitior + 0.9388 93.88%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7564 75.64%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.5456 54.56%
CYP3A4 substrate + 0.7112 71.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8792 87.92%
CYP3A4 inhibition - 0.8474 84.74%
CYP2C9 inhibition - 0.8948 89.48%
CYP2C19 inhibition - 0.8853 88.53%
CYP2D6 inhibition - 0.9317 93.17%
CYP1A2 inhibition - 0.9062 90.62%
CYP2C8 inhibition + 0.8571 85.71%
CYP inhibitory promiscuity - 0.7689 76.89%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6914 69.14%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.8996 89.96%
Skin irritation - 0.8337 83.37%
Skin corrosion - 0.9527 95.27%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7255 72.55%
Micronuclear - 0.6126 61.26%
Hepatotoxicity - 0.8664 86.64%
skin sensitisation - 0.8515 85.15%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.5817 58.17%
Acute Oral Toxicity (c) III 0.6176 61.76%
Estrogen receptor binding + 0.7835 78.35%
Androgen receptor binding + 0.7406 74.06%
Thyroid receptor binding + 0.6148 61.48%
Glucocorticoid receptor binding + 0.7051 70.51%
Aromatase binding + 0.5364 53.64%
PPAR gamma + 0.7877 78.77%
Honey bee toxicity - 0.6465 64.65%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.9768 97.68%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.33% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.46% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.05% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 94.92% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.92% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.38% 85.14%
CHEMBL2581 P07339 Cathepsin D 93.86% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 90.49% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.49% 99.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.41% 94.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.07% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.15% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 88.02% 95.93%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.67% 83.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 86.94% 89.44%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.90% 89.67%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.95% 94.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.58% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.71% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 82.15% 92.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.07% 95.83%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 80.99% 88.00%
CHEMBL5028 O14672 ADAM10 80.75% 97.50%
CHEMBL4208 P20618 Proteasome component C5 80.28% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.14% 91.19%

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
Polygala tenuifolia

Cross-Links

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PubChem 11818850
NPASS NPC101970
LOTUS LTS0029635
wikiData Q105115818