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Brevione M

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 9cd100b5-c808-4188-bc3b-cf8b609b08df
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
IUPAC Name (2S,5'aR,7'aR,11'aR,11'bR)-5',5',6,7,7'a,9',11'b-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-6,7,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine]-3',4-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H34O5/c1-15-8-9-20-25(6)12-11-21(28)31-24(4,5)19(25)10-13-26(20,7)27(15)14-18-22(32-27)16(2)17(3)30-23(18)29/h8,11-12,19-20H,9-10,13-14H2,1-7H3/t19-,20+,25-,26+,27-/m0/s1
InChI Key FJGNDLFUTLJNOP-YJHFSHLRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H34O5
Molecular Weight 438.60 g/mol
Exact Mass 438.24062418 g/mol
Topological Polar Surface Area (TPSA) 61.80 Ų
XlogP 4.30

Synonyms

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(2S,5'aR,7'aR,11'aR,11'bR)-5',5',6,7,7'a,9',11'b-heptamethylspiro(3H-furo(3,2-c)pyran-2,8'-6,7,11,11a-tetrahydro-5aH-benzo(g)(2)benzoxepine)-3',4-dione
(2S,5'aR,7'aR,11'aR,11'bR)-5',5',6,7,7'a,9',11'b-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-6,7,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine]-3',4-dione
RefChem:121382
CHEMBL3739499
CHEBI:207590
BDBM50499717
(2S,5'aR,7'aR,11'aR,11'bR)-5',5',6,7,7'a,9',11'b-heptamethylspiro[3H-uro[3,2-c]pyran-2,8'-6,7,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine]-3',4-dione

2D Structure

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2D Structure of Brevione M

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
CHEMBL1937 Q92769 Histone deacetylase 2 93.68% 94.75%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 93.03% 88.84%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.33% 91.11%
CHEMBL3038469 P24941 CDK2/Cyclin A 89.03% 91.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.21% 100.00%
CHEMBL1871 P10275 Androgen Receptor 87.93% 96.43%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.00% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.15% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.43% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.02% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.98% 89.00%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 82.61% 98.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.57% 93.04%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.52% 94.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.22% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.07% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.07% 95.89%

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 127037734
LOTUS LTS0133130
wikiData Q104996036