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Snf4435C

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

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Internal ID ef94670c-59cf-48e1-92ba-b2d3abdd8c83
Taxonomy Benzenoids > Benzene and substituted derivatives > Nitrobenzenes
IUPAC Name 2-methoxy-3,5-dimethyl-6-[(1R,2'R,6S,7S,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)spiro[bicyclo[4.2.0]octa-2,4-diene-7,4'-oxolane]-2'-yl]pyran-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H31NO6/c1-15-11-16(2)24-27(5,12-15)25(19-7-9-20(10-8-19)29(31)32)28(24)13-21(34-14-28)23-17(3)22(30)18(4)26(33-6)35-23/h7-12,21,24-25H,13-14H2,1-6H3/t21-,24+,25-,27-,28+/m1/s1
InChI Key DXCYJJKWPZZHNZ-PAWAVCGOSA-N
Popularity 20 references in papers

Physical and Chemical Properties

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Molecular Formula C28H31NO6
Molecular Weight 477.50 g/mol
Exact Mass 477.21513771 g/mol
Topological Polar Surface Area (TPSA) 90.60 Ų
XlogP 4.30

Synonyms

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RefChem:931889
SNF 4435C
2-Methoxy-3,5-dimethyl-6-[(1R,2'R,6S,7S,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)spiro[bicyclo[4.2.0]octa-2,4-diene-7,4'-oxolane]-2'-yl]pyran-4-one
SNF-4435C
CHEMBL514407
SCHEMBL12632512
CHEBI:216362

2D Structure

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2D Structure of Snf4435C

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
CHEMBL3137262 O60341 LSD1/CoREST complex 93.01% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.69% 95.56%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 92.59% 85.30%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.47% 91.11%
CHEMBL2581 P07339 Cathepsin D 91.82% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.55% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.47% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.02% 86.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.98% 95.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.90% 92.88%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.61% 97.28%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.73% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.57% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.24% 97.14%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 80.94% 92.67%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.81% 93.40%
CHEMBL1871 P10275 Androgen Receptor 80.23% 96.43%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 9912904
LOTUS LTS0127311
wikiData Q104990938