9-(1,3-benzodioxol-5-yl)-4-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one

Details

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Internal ID ed27cdf0-f5ce-4e05-8f10-60866d76770e
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name 9-(1,3-benzodioxol-5-yl)-4-[3,4-dihydroxy-6-methyl-5-[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) CC1C(C(C(C(O1)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)O)O)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)O)O)OC7C(C(C(C(O7)CO)O)O)O
InChI InChI=1S/C33H36O16/c1-12-29(48-33-27(38)25(36)24(35)21(9-34)47-33)26(37)28(39)32(46-12)49-30-15-8-19(42-3)18(41-2)7-14(15)22(23-16(30)10-43-31(23)40)13-4-5-17-20(6-13)45-11-44-17/h4-8,12,21,24-29,32-39H,9-11H2,1-3H3
InChI Key GDROJZMLSNLPRF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H36O16
Molecular Weight 688.60 g/mol
Exact Mass 688.20033506 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 0.70

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-[3,4-dihydroxy-6-methyl-5-[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 99.44% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.30% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.05% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.96% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.45% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.57% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.13% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.60% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.03% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 93.50% 91.49%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.33% 92.62%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 93.25% 94.80%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.38% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.36% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.18% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.71% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.50% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.29% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.11% 96.21%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 82.29% 92.38%
CHEMBL4208 P20618 Proteasome component C5 82.03% 90.00%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 80.76% 82.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.69% 95.89%
CHEMBL2535 P11166 Glucose transporter 80.54% 98.75%
CHEMBL1907 P15144 Aminopeptidase N 80.04% 93.31%
CHEMBL3401 O75469 Pregnane X receptor 80.01% 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.
Justicia patentiflora

Cross-Links

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PubChem 163048467
LOTUS LTS0104027
wikiData Q105006912