4-Ethenyl-4a-hydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one

Details

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Internal ID f3ebf5f5-4ff9-441a-b890-a9c89e6c7b35
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name 4-ethenyl-4a-hydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one
SMILES (Canonical) C=CC1C(OC=C2C1(CCOC2=O)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O
SMILES (Isomeric) C=CC1C(OC=C2C1(CCOC2=O)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O
InChI InChI=1S/C22H32O15/c1-2-8-19(33-6-9-18(30)32-4-3-22(8,9)31)37-21-17(29)15(27)13(25)11(36-21)7-34-20-16(28)14(26)12(24)10(5-23)35-20/h2,6,8,10-17,19-21,23-29,31H,1,3-5,7H2
InChI Key GMEODWUOLDADIG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H32O15
Molecular Weight 536.50 g/mol
Exact Mass 536.17412031 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP -4.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-Ethenyl-4a-hydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one

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 97.77% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.87% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.46% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.95% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.32% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.31% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.21% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.03% 94.45%
CHEMBL2581 P07339 Cathepsin D 83.76% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.04% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.85% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 82.33% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.53% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.07% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 80.94% 95.93%
CHEMBL220 P22303 Acetylcholinesterase 80.25% 94.45%

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.
Swertia japonica

Cross-Links

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PubChem 85422607
LOTUS LTS0124596
wikiData Q105011728