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6-[6-(3,4-Dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-7-hydroxy-7a-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6,7-dihydro-1,3-benzodioxol-5-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 e6ea15ce-1eff-4621-b7c9-6ac5940cff51
Taxonomy Lignans, neolignans and related compounds > Furanoid lignans
IUPAC Name 6-[6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-7-hydroxy-7a-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6,7-dihydro-1,3-benzodioxol-5-one
SMILES (Canonical) COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4C(C5(C(=CC4=O)OCO5)OC6=C(C=C(C=C6)C7C8COC(C8CO7)C9=CC(=C(C=C9)O)OC)OC)O)OC
SMILES (Isomeric) COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4C(C5(C(=CC4=O)OCO5)OC6=C(C=C(C=C6)C7C8COC(C8CO7)C9=CC(=C(C=C9)O)OC)OC)O)OC
InChI InChI=1S/C41H44O14/c1-45-29-9-6-21(12-32(29)47-3)38-25-17-52-39(26(25)18-51-38)35-28(43)14-34-41(40(35)44,54-19-53-34)55-30-10-7-22(13-33(30)48-4)37-24-16-49-36(23(24)15-50-37)20-5-8-27(42)31(11-20)46-2/h5-14,23-26,35-40,42,44H,15-19H2,1-4H3
InChI Key RQIZMJRFMKUWCE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H44O14
Molecular Weight 760.80 g/mol
Exact Mass 760.27310607 g/mol
Topological Polar Surface Area (TPSA) 159.00 Ų
XlogP 2.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[6-(3,4-Dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-7-hydroxy-7a-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6,7-dihydro-1,3-benzodioxol-5-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 99.46% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.95% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.71% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.82% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.72% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.63% 89.00%
CHEMBL2581 P07339 Cathepsin D 91.59% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.00% 97.09%
CHEMBL2535 P11166 Glucose transporter 90.81% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.33% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.94% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.75% 94.45%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.83% 89.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.23% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.02% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.19% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 82.97% 91.19%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.88% 99.15%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.69% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.23% 95.89%

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.
Zanthoxylum simulans

Cross-Links

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PubChem 75586977
LOTUS LTS0177867
wikiData Q105243349