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Gldxdbqxocjvqc-nnxmzcnrsa-

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 d6630f0f-e93d-44a6-b1ed-2a91860e9172
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)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-5-[(E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2=CC=C(C=C2)C=CC(=O)OC3C(OC(C(C3OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC6(C(C(C(O6)CO)O)OC(=O)C7=CC=CC=C7)COC(=O)C=CC8=CC(=C(C=C8)O)OC)COC(=O)C)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)/C=C/C(=O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@]6([C@H]([C@@H]([C@H](O6)CO)O)OC(=O)C7=CC=CC=C7)COC(=O)/C=C/C8=CC(=C(C=C8)O)OC)COC(=O)C)O)O)O
InChI InChI=1S/C58H72O32/c1-25-39(66)43(70)46(73)54(80-25)81-30-14-9-27(10-15-30)12-18-38(65)85-49-36(23-78-26(2)62)84-57(51(87-56-48(75)45(72)41(68)34(21-60)83-56)50(49)86-55-47(74)44(71)40(67)33(20-59)82-55)90-58(24-79-37(64)17-13-28-11-16-31(63)32(19-28)77-3)52(42(69)35(22-61)89-58)88-53(76)29-7-5-4-6-8-29/h4-19,25,33-36,39-52,54-57,59-61,63,66-75H,20-24H2,1-3H3/b17-13+,18-12+/t25-,33+,34+,35+,36+,39-,40+,41+,42+,43+,44-,45-,46+,47+,48+,49+,50-,51+,52-,54-,55-,56-,57+,58-/m0/s1
InChI Key GLDXDBQXOCJVQC-NNXMZCNRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H72O32
Molecular Weight 1281.20 g/mol
Exact Mass 1280.4006701 g/mol
Topological Polar Surface Area (TPSA) 481.00 Ų
XlogP -2.10

Synonyms

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InChI=1/C58H72O32/c1-25-39(66)43(70)46(73)54(80-25)81-30-14-9-27(10-15-30)12-18-38(65)85-49-36(23-78-26(2)62)84-57(51(87-56-48(75)45(72)41(68)34(21-60)83-56)50(49)86-55-47(74)44(71)40(67)33(20-59)82-55)90-58(24-79-37(64)17-13-28-11-16-31(63)32(19-28)77-3)

2D Structure

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2D Structure of Gldxdbqxocjvqc-nnxmzcnrsa-

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 99.71% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 99.60% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 99.43% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 98.60% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.13% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.61% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.90% 99.17%
CHEMBL4208 P20618 Proteasome component C5 92.64% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.07% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 90.74% 90.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.49% 97.36%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.93% 83.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.63% 85.14%
CHEMBL2581 P07339 Cathepsin D 88.59% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.02% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 87.59% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 87.59% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.76% 95.50%
CHEMBL3194 P02766 Transthyretin 85.31% 90.71%
CHEMBL5028 O14672 ADAM10 85.16% 97.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 83.95% 89.44%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 83.30% 80.78%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.01% 95.83%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.96% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.38% 99.15%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.49% 97.14%

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 myrtifolia

Cross-Links

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PubChem 10942250
LOTUS LTS0219771
wikiData Q105010827