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Triticone B

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 d33f8d75-c0ce-4e17-81ee-b06301cac2aa
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (5R,6Z,10S)-10-hydroxy-2-methoxy-3-methylidene-6-propylidene-2-azaspiro[4.5]dec-7-ene-1,4,9-trione
SMILES (Canonical) CCC=C1C=CC(=O)C(C12C(=O)C(=C)N(C2=O)OC)O
SMILES (Isomeric) CC/C=C\1/C=CC(=O)[C@H]([C@@]12C(=O)C(=C)N(C2=O)OC)O
InChI InChI=1S/C14H15NO5/c1-4-5-9-6-7-10(16)12(18)14(9)11(17)8(2)15(20-3)13(14)19/h5-7,12,18H,2,4H2,1,3H3/b9-5-/t12-,14+/m1/s1
InChI Key UVGXMQSQHURGBS-CMKQMZPSSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C14H15NO5
Molecular Weight 277.27 g/mol
Exact Mass 277.09502258 g/mol
Topological Polar Surface Area (TPSA) 83.90 Ų
XlogP 0.50

Synonyms

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114613-32-0
(5R,6Z,10S)-10-hydroxy-2-methoxy-3-methylidene-6-propylidene-2-azaspiro[4.5]dec-7-ene-1,4,9-trione
(-)-Triticone B
2-Azaspiro(4.5)dec-8-ene-1,4,7-trione, 6-hydroxy-2-methoxy-3-methylene-10-propylidene-, (5alpha,6alpha,10Z)-(-)-
2-Azaspiro(4.5)dec-8-ene-1,4,7-trione, 6-hydroxy-2-methoxy-3-methylene-10-propylidene-, (5R,6R,10Z)-rel-(-)-

2D Structure

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2D Structure of Triticone B

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
CHEMBL2581 P07339 Cathepsin D 96.60% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.51% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.06% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.59% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.34% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.84% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 86.83% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.11% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 83.54% 91.49%
CHEMBL4208 P20618 Proteasome component C5 82.71% 90.00%

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.
Sorbus pallescens

Cross-Links

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PubChem 6446649
LOTUS LTS0143671
wikiData Q104402209