3-[6-[[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4a-hydroxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one

Details

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Internal ID 414730de-6451-48f8-b199-71970d07c50e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name 3-[6-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4a-hydroxy-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)COC4(C(C(C(O4)CO)O)O)CO)O)O)O
SMILES (Isomeric) C=CC1C(OC=C2C1(CCOC2=O)O)OC3C(C(C(C(O3)COC4(C(C(C(O4)CO)O)O)CO)O)O)O
InChI InChI=1S/C22H32O15/c1-2-9-19(33-6-10-18(30)32-4-3-21(9,10)31)36-20-16(28)15(27)13(25)12(35-20)7-34-22(8-24)17(29)14(26)11(5-23)37-22/h2,6,9,11-17,19-20,23-29,31H,1,3-5,7-8H2
InChI Key LMJRIYYQWMCZQE-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 -3.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[6-[[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4a-hydroxy-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 97.75% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.36% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.61% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 89.73% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.29% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.21% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.08% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.62% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.34% 95.89%
CHEMBL2581 P07339 Cathepsin D 85.11% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.96% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.78% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 83.59% 94.73%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.56% 95.83%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.77% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.46% 92.62%
CHEMBL220 P22303 Acetylcholinesterase 82.42% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.23% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.52% 86.33%

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 72963702
LOTUS LTS0226169
wikiData Q105154019