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Brevione O

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 55e1f098-37dc-4a7f-bfcf-55949b7c5aa2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name (2S,4'R,4'aS,4'bR,5'S,8'aR,10'aR)-4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H36O6/c1-13-10-17(28)22-25(6,9-8-18-24(4,5)19(29)11-20(30)26(18,22)7)27(13)12-16-21(33-27)14(2)15(3)32-23(16)31/h10,17-18,20,22,28,30H,8-9,11-12H2,1-7H3/t17-,18-,20+,22-,25+,26+,27-/m0/s1
InChI Key UJJKLIHXFLEXAX-VOHPHSCYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H36O6
Molecular Weight 456.60 g/mol
Exact Mass 456.25118886 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 2.40

Synonyms

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(2S,4'R,4'aS,4'bR,5'S,8'aR,10'aR)-4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro(3H-furo(3,2-c)pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene)-2',4-dione
(2S,4'R,4'aS,4'bR,5'S,8'aR,10'aR)-4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione
RefChem:121383
CHEBI:213352
(2S,4'R,4'aS,4'bR,5'S,8'aR,10'aR)-4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-uro[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione

2D Structure

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2D Structure of Brevione O

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 90.35% 91.11%
CHEMBL2581 P07339 Cathepsin D 89.46% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.22% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.75% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.24% 100.00%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 86.98% 98.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.09% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.21% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.15% 86.33%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 83.07% 88.84%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.28% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.73% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.44% 93.03%
CHEMBL1937 Q92769 Histone deacetylase 2 80.74% 94.75%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.60% 85.30%

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 139590595
LOTUS LTS0129126
wikiData Q105273983