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[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,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 673beadb-ce47-495c-b023-ad3d05792200
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-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,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-FAAANRTCSA-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

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-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,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 (%)
No predicted properties yet!

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 tenuifolia

Cross-Links

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PubChem 163189815
LOTUS LTS0084769
wikiData Q105223225