Internal ID 2bcaa392-d085-444a-aaa3-c84c81ae9622
Taxonomy Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,9-epoxylignans
IUPAC Name (R)-[(3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4-dimethoxyphenyl)methanol
SMILES (Canonical) COC1=C(C=C(C=C1)C(C2COC(C2CO)C3=CC4=C(C=C3)OCO4)O)OC
SMILES (Isomeric) COC1=C(C=C(C=C1)[C@@H]([C@H]2CO[C@@H]([C@H]2CO)C3=CC4=C(C=C3)OCO4)O)OC
InChI InChI=1S/C21H24O7/c1-24-16-5-3-12(7-18(16)25-2)20(23)15-10-26-21(14(15)9-22)13-4-6-17-19(8-13)28-11-27-17/h3-8,14-15,20-23H,9-11H2,1-2H3/t14-,15-,20-,21+/m0/s1
Popularity 0 references in papers

Physical and Chemical Properties

Molecular Formula C21H24O7
Molecular Weight 388.40 g/mol
Exact Mass 388.15220310 g/mol
Topological Polar Surface Area (TPSA) 86.60 Ų
XlogP 1.80


There are no found synonyms.

2D Structure

2D Structure of (R)-[(3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4-dimethoxyphenyl)methanol

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 98.19% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.91% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.51% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.27% 97.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.13% 89.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.05% 92.62%
CHEMBL2581 P07339 Cathepsin D 89.37% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.17% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.89% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.53% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.75% 95.56%
CHEMBL261 P00915 Carbonic anhydrase I 86.37% 96.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.81% 94.45%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.71% 94.80%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.38% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.02% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.55% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.00% 93.99%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.99% 89.50%
CHEMBL2535 P11166 Glucose transporter 82.63% 98.75%
CHEMBL4208 P20618 Proteasome component C5 82.21% 90.00%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.71% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.13% 95.89%

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.
Magnolia denudata


PubChem 162938001
LOTUS LTS0156842
wikiData Q104996390