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Tunicatachalcone

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 d0f6d8fa-7d7c-4160-b1f7-421230262fb0
Taxonomy Benzenoids > Benzene and substituted derivatives > Styrenes
IUPAC Name (6Z)-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-5-methoxy-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H30O4/c1-18(2)13-15-26(16-14-19(3)4)23(28)17-22(30-5)24(25(26)29)21(27)12-11-20-9-7-6-8-10-20/h6-14,17,27H,15-16H2,1-5H3/b12-11+,24-21-
InChI Key FHECBCWIVGBBEG-OKCWMKPZSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C26H30O4
Molecular Weight 406.50 g/mol
Exact Mass 406.21440943 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 6.40

Synonyms

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CHEMBL5191750
CHEBI:184572
BDBM50592679
(6Z)-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-5-methoxy-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
3',3'-Di-(gamma,gamma-dimethylallyl)-2',4'-di-oxo-enolchalcone
(6Z)-6-[(2E)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-5-methoxy-2,2-bis(3-methylbut-2-en-1-yl)cyclohex-4-ene-1,3-dione
4-cyclohexene-1,3-dione, 6-[(2E)-1-hydroxy-3-phenyl-2-propenylidene]-5-methoxy-2,2-bis(3-methyl-2-butenyl)-, (6Z)-
6-(1-Hydroxy-3-phenyl-allylidene)-5-methoxy-2,2-bis-(3-methyl-but-2-enyl)-cyclohex-4-ene-1,3-dione
InChI=1/C26H30O4/c1-18(2)13-15-26(16-14-19(3)4)23(28)17-22(30-5)24(25(26)29)21(27)12-11-20-9-7-6-8-10-20/h6-14,17,27H,15-16H2,1-5H3/b12-11+,24-21

2D Structure

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2D Structure of Tunicatachalcone

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 97.82% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.60% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.23% 96.00%
CHEMBL2581 P07339 Cathepsin D 93.13% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.10% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.96% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 90.04% 90.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.12% 94.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.06% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.08% 85.14%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.46% 94.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.34% 94.08%

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.
Pongamia pinnata

Cross-Links

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PubChem 5324259
LOTUS LTS0131239
wikiData Q104995202