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[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)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 dbe1a372-21d3-46d4-930f-07e9cbea289e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)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)OC2(C(C(C(O2)CO)O)OC(=O)C3=CC=CC=C3)COC(=O)C=CC4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC(=O)C=CC8=CC(=C(C=C8)O)OC
SMILES (Isomeric) CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)C3=CC=CC=C3)COC(=O)/C=C/C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)OC(=O)/C=C/C8=CC(=C(C=C8)O)OC
InChI InChI=1S/C58H72O33/c1-25(63)79-23-36-48(85-38(67)17-12-27-10-15-30(65)31(18-27)78-2)50(87-56-47(76)49(41(70)34(21-61)83-56)86-54-45(74)43(72)39(68)32(19-59)81-54)51(88-55-46(75)44(73)40(69)33(20-60)82-55)57(84-36)91-58(24-80-37(66)16-11-26-8-13-29(64)14-9-26)52(42(71)35(22-62)90-58)89-53(77)28-6-4-3-5-7-28/h3-18,32-36,39-52,54-57,59-62,64-65,68-76H,19-24H2,1-2H3/b16-11+,17-12+/t32-,33-,34-,35-,36-,39-,40-,41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51-,52+,54-,55+,56-,57-,58+/m1/s1
InChI Key QKNQBMVTXMAQBD-MBHGTFPCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H72O33
Molecular Weight 1297.20 g/mol
Exact Mass 1296.3955847 g/mol
Topological Polar Surface Area (TPSA) 501.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -5.54
H-Bond Acceptor 33
H-Bond Donor 15
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)-6-(acetyloxymethyl)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)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 - 0.6889 68.89%
Caco-2 - 0.8665 86.65%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.9000 90.00%
Subcellular localzation Mitochondria 0.7168 71.68%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8150 81.50%
OATP1B3 inhibitior + 0.9520 95.20%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8987 89.87%
P-glycoprotein inhibitior + 0.7428 74.28%
P-glycoprotein substrate + 0.6284 62.84%
CYP3A4 substrate + 0.7178 71.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8706 87.06%
CYP3A4 inhibition - 0.8250 82.50%
CYP2C9 inhibition - 0.8579 85.79%
CYP2C19 inhibition - 0.8248 82.48%
CYP2D6 inhibition - 0.9204 92.04%
CYP1A2 inhibition - 0.8757 87.57%
CYP2C8 inhibition + 0.8865 88.65%
CYP inhibitory promiscuity - 0.7799 77.99%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7070 70.70%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9004 90.04%
Skin irritation - 0.8378 83.78%
Skin corrosion - 0.9492 94.92%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7396 73.96%
Micronuclear - 0.5626 56.26%
Hepatotoxicity - 0.8716 87.16%
skin sensitisation - 0.8218 82.18%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.7384 73.84%
Acute Oral Toxicity (c) III 0.6242 62.42%
Estrogen receptor binding + 0.7878 78.78%
Androgen receptor binding + 0.7257 72.57%
Thyroid receptor binding + 0.6101 61.01%
Glucocorticoid receptor binding + 0.6796 67.96%
Aromatase binding + 0.5177 51.77%
PPAR gamma + 0.7743 77.43%
Honey bee toxicity - 0.6429 64.29%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5245 52.45%
Fish aquatic toxicity + 0.9651 96.51%

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 99.45% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 99.45% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.47% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.33% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 96.67% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.29% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.42% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.80% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.49% 95.56%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 91.27% 89.44%
CHEMBL3194 P02766 Transthyretin 90.53% 90.71%
CHEMBL2581 P07339 Cathepsin D 88.58% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.14% 95.50%
CHEMBL4208 P20618 Proteasome component C5 88.02% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.49% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 87.28% 94.73%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.96% 83.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.00% 89.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.02% 97.14%
CHEMBL5028 O14672 ADAM10 82.89% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 82.71% 92.50%
CHEMBL2535 P11166 Glucose transporter 82.61% 98.75%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.43% 95.83%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 81.41% 97.03%
CHEMBL2002 P12268 Inosine-5'-monophosphate dehydrogenase 2 80.78% 98.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.49% 99.23%

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 6326142
NPASS NPC272941
LOTUS LTS0120829
wikiData Q105223227