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1,7-Dibromo-8-chloro-6-hydroxy-3,7-dimethyl-oct-3-en-2-one

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 76ee08d9-d0ef-4420-b5af-ba1abc24e76c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Alpha-branched alpha,beta-unsaturated ketones
IUPAC Name (E,6R,7S)-1,7-dibromo-8-chloro-6-hydroxy-3,7-dimethyloct-3-en-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H15Br2ClO2/c1-7(8(14)5-11)3-4-9(15)10(2,12)6-13/h3,9,15H,4-6H2,1-2H3/b7-3+/t9-,10-/m1/s1
InChI Key JFBIONWRLPBEBH-ZCZHLORFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C10H15Br2ClO2
Molecular Weight 362.48 g/mol
Exact Mass 361.91068 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 2.80

Synonyms

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(E,6R,7S)-1,7-dibromo-8-chloro-6-hydroxy-3,7-dimethyloct-3-en-2-one
1,7-Dibromo-8-chloro-6-hydroxy-3,7-dimethyl-oct-3-en-2-one
3-octen-2-one, 1,7-dibromo-8-chloro-6-hydroxy-3,7-dimethyl-, (3E,6R,7S)-
rel-(3E,6R,7S)-1,7-dibromo-8-chloro-6-hydroxy-3,7-dimethyloct-3-en-2-one
InChI=1/C10H15Br2ClO2/c1-7(8(14)5-11)3-4-9(15)10(2,12)6-13/h3,9,15H,4-6H2,1-2H3/b7-3+/t9-,10-/m1/s

2D Structure

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2D Structure of 1,7-Dibromo-8-chloro-6-hydroxy-3,7-dimethyl-oct-3-en-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
CHEMBL2581 P07339 Cathepsin D 93.26% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.37% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 91.11% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.88% 97.25%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.48% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.16% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.16% 94.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.63% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.88% 95.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.86% 92.29%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.74% 98.75%

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.
There are no matching plants.

Cross-Links

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PubChem 636758
LOTUS LTS0121660
wikiData Q105126575