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9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-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 85e226e4-5427-44eb-8293-081ac85d2caa
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H34O16/c1-40-18-6-13-14(7-19(18)41-2)28(15-9-42-30(39)23(15)22(13)12-3-4-17-20(5-12)45-11-44-17)47-32-29(24(35)16(34)10-43-32)48-31-27(38)26(37)25(36)21(8-33)46-31/h3-7,16,21,24-27,29,31-38H,8-11H2,1-2H3/t16-,21-,24+,25-,26+,27-,29-,31+,32+/m1/s1
InChI Key FQPOABZHQIFORM-ZIXGFMNGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H34O16
Molecular Weight 674.60 g/mol
Exact Mass 674.18468499 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 0.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-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 99.50% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.67% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.48% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.97% 96.77%
CHEMBL2581 P07339 Cathepsin D 96.80% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.68% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.09% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.97% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 94.72% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.92% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 93.73% 94.80%
CHEMBL1951 P21397 Monoamine oxidase A 92.55% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.92% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.31% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.54% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.95% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.76% 100.00%
CHEMBL4208 P20618 Proteasome component C5 82.79% 90.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.46% 96.21%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.27% 97.36%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 81.98% 95.53%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.45% 97.14%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.25% 97.50%
CHEMBL2535 P11166 Glucose transporter 80.95% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.63% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 80.09% 94.73%

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.
There are no matching plants.

Cross-Links

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PubChem 102275256
LOTUS LTS0069840
wikiData Q104999775