Bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-[6-(acetyloxymethyl)-3,4-dihydroxy-5-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate

Details

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Internal ID da65f65f-0a00-45e1-bc4f-491b15de8d4e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-[6-(acetyloxymethyl)-3,4-dihydroxy-5-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate
SMILES (Canonical) CC(C)CC(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)C)OC(=O)C=CC6=CC=CC=C6)O)O
SMILES (Isomeric) CC(C)CC(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)C)OC(=O)C=CC6=CC=CC=C6)O)O
InChI InChI=1S/C51H64O24/c1-26(2)19-51(50(65)68-24-30-11-16-32(17-12-30)70-48-44(63)41(60)39(58)34(22-53)72-48,20-37(56)67-23-29-9-14-31(15-10-29)69-47-43(62)40(59)38(57)33(21-52)71-47)75-49-45(64)42(61)46(35(73-49)25-66-27(3)54)74-36(55)18-13-28-7-5-4-6-8-28/h4-18,26,33-35,38-49,52-53,57-64H,19-25H2,1-3H3
InChI Key VGDRWWNKEHJEQB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H64O24
Molecular Weight 1061.00 g/mol
Exact Mass 1060.37875290 g/mol
Topological Polar Surface Area (TPSA) 363.00 Ų
XlogP 0.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-[6-(acetyloxymethyl)-3,4-dihydroxy-5-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.09% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.44% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.11% 99.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 96.02% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.98% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.25% 96.00%
CHEMBL2581 P07339 Cathepsin D 94.82% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 93.28% 90.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.39% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.18% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 91.06% 94.73%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 90.56% 94.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.17% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.19% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 88.87% 95.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.69% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.40% 89.00%
CHEMBL2039 P27338 Monoamine oxidase B 84.76% 92.51%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.09% 94.23%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.80% 89.67%
CHEMBL4208 P20618 Proteasome component C5 81.66% 90.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.40% 85.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.92% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.70% 96.95%

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.
Gymnadenia conopsea

Cross-Links

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PubChem 73042489
LOTUS LTS0075211
wikiData Q105285739