4-[(4-Hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-2-one

Details

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Internal ID bcdb5e3a-0ba7-490b-a4ac-c8154ee3fd5c
Taxonomy Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans
IUPAC Name 4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-2-one
SMILES (Canonical) COC1=C(C=CC(=C1)CC2COC(=O)C2=CC3=CC(=C(C=C3)O)OC)O
SMILES (Isomeric) COC1=C(C=CC(=C1)CC2COC(=O)C2=CC3=CC(=C(C=C3)O)OC)O
InChI InChI=1S/C20H20O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,8-10,14,21-22H,7,11H2,1-2H3
InChI Key RJVKWKAOIHNOQD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H20O6
Molecular Weight 356.40 g/mol
Exact Mass 356.12598835 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 3.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[(4-Hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-2-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 99.07% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.96% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.06% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.68% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.09% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.73% 96.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.47% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.45% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.68% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.56% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 87.05% 91.49%
CHEMBL2535 P11166 Glucose transporter 85.98% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.79% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.78% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.78% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.01% 97.14%

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.
Bupleurum salicifolium

Cross-Links

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PubChem 73826560
LOTUS LTS0204883
wikiData Q104403770