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(1R,6S,7R,8S)-5-methoxy-8-(4-methoxy-6-oxopyran-2-yl)-7-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[(E)-2-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]-2-oxabicyclo[4.2.0]oct-4-en-3-one

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 ae608c8c-1275-45d4-b75d-e30a42cb00c7
Taxonomy Phenylpropanoids and polyketides > Kavalactones
IUPAC Name (1R,6S,7R,8S)-5-methoxy-8-(4-methoxy-6-oxopyran-2-yl)-7-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[(E)-2-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]-2-oxabicyclo[4.2.0]oct-4-en-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H44O18/c1-51-22-13-24(55-27(43)14-22)31-29(19-5-9-21(10-6-19)54-39-37(50)35(48)33(46)26(17-42)57-39)30-23(52-2)15-28(44)58-40(30,31)12-11-18-3-7-20(8-4-18)53-38-36(49)34(47)32(45)25(16-41)56-38/h3-15,25-26,29-39,41-42,45-50H,16-17H2,1-2H3/b12-11+/t25-,26+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+/m0/s1
InChI Key QSUGKMAXQFCARZ-JYHYBLPFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H44O18
Molecular Weight 812.80 g/mol
Exact Mass 812.25276455 g/mol
Topological Polar Surface Area (TPSA) 270.00 Ų
XlogP -0.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,6S,7R,8S)-5-methoxy-8-(4-methoxy-6-oxopyran-2-yl)-7-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[(E)-2-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]-2-oxabicyclo[4.2.0]oct-4-en-3-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 99.71% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.54% 96.00%
CHEMBL226 P30542 Adenosine A1 receptor 95.95% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.07% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.78% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.61% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.54% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.39% 95.56%
CHEMBL4208 P20618 Proteasome component C5 90.78% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.42% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.81% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 86.98% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.67% 97.36%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.67% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.53% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.07% 94.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.04% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.17% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.55% 99.17%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.53% 97.28%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.00% 86.92%
CHEMBL4040 P28482 MAP kinase ERK2 80.26% 83.82%

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.
Achyrocline bogotensis

Cross-Links

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PubChem 162928892
LOTUS LTS0083712
wikiData Q105227373