PlantaeDB Logo
Login Sign-up

Magnolone

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

Top
Internal ID 2cbd0d7c-36a4-4d18-97ed-1714922c6438
Taxonomy Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,9-epoxylignans
IUPAC Name [(3S,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4-dimethoxyphenyl)methanone
SMILES (Canonical) COC1=C(C=C(C=C1)C(=O)C2COC(C2CO)C3=CC4=C(C=C3)OCO4)OC
SMILES (Isomeric) COC1=C(C=C(C=C1)C(=O)[C@@H]2CO[C@@H]([C@H]2CO)C3=CC4=C(C=C3)OCO4)OC
InChI InChI=1S/C21H22O7/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/h3-8,14-15,21-22H,9-11H2,1-2H3/t14-,15+,21+/m0/s1
InChI Key RYPHKZUVFXPUMU-PDSXEYIOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C21H22O7
Molecular Weight 386.40 g/mol
Exact Mass 386.13655304 g/mol
Topological Polar Surface Area (TPSA) 83.40 Ų
XlogP 2.10

Synonyms

Top
CHEMBL2236570
[(3S,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4-dimethoxyphenyl)methanone

2D Structure

Top
2D Structure of Magnolone

3D Structure

Top

ADMET Properties (via admetSAR 2)

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

Targets

Top

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.61% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.57% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.40% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.79% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.61% 97.09%
CHEMBL2535 P11166 Glucose transporter 89.46% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.37% 92.62%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 88.25% 85.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.96% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.10% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.66% 89.00%
CHEMBL4208 P20618 Proteasome component C5 84.55% 90.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 84.53% 89.44%
CHEMBL340 P08684 Cytochrome P450 3A4 84.40% 91.19%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.09% 94.80%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.70% 93.99%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.18% 89.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.58% 100.00%

Plants that contains it

Top
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 coco
Magnolia denudata

Cross-Links

Top
PubChem 21668714
LOTUS LTS0239487
wikiData Q104399084