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
Popularity 0 references in papers

Physical and Chemical Properties

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


There are no found synonyms.

2D Structure

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


ADMET Properties (via admetSAR 2)

Target Value Probability (raw) Probability (%)
No predicted properties yet!



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

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


PubChem 163048467
LOTUS LTS0104027
wikiData Q105006912