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Azaspirene

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 a35cf14e-90e0-474e-a8dc-6c47faac9ef8
Taxonomy Organoheterocyclic compounds > Dihydrofurans > Furanones
IUPAC Name (5S,8R,9R)-8-benzyl-2-[(1E,3E)-hexa-1,3-dienyl]-8,9-dihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H23NO5/c1-3-4-5-9-12-16-14(2)17(23)21(27-16)18(24)20(26,22-19(21)25)13-15-10-7-6-8-11-15/h4-12,18,24,26H,3,13H2,1-2H3,(H,22,25)/b5-4+,12-9+/t18-,20+,21+/m0/s1
InChI Key QLKGRMRPKQNCRR-XXPFWKOGSA-N
Popularity 11 references in papers

Physical and Chemical Properties

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Molecular Formula C21H23NO5
Molecular Weight 369.40 g/mol
Exact Mass 369.15762283 g/mol
Topological Polar Surface Area (TPSA) 95.90 Ų
XlogP 2.30

Synonyms

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Azaspirene [MI]
(-)-Azaspirene
07570ZAF3A
461644-34-8
(5S,8R,9R)-2-(1E,3E)-1,3-Hexadien-1-yl-8,9-dihydroxy-3-methyl-8-(phenylmethyl)-1-oxa-7-azaspiro(4.4)non-2-ene-4,6-dione
1-Oxa-7-azaspiro(4.4)non-2-ene-4,6-dione, 2-((1E,3E)-1,3-hexadienyl)-8,9-dihydroxy-3-methyl-8-(phenylmethyl)-, (5S,8R,9R)-
1-Oxa-7-azaspiro(4.4)non-2-ene-4,6-dione, 2-(1E,3E)-1,3-hexadien-1-yl-8,9-dihydroxy-3-methyl-8-(phenylmethyl)-, (5S,8R,9R)-
UNII-07570ZAF3A
(5S,8R,9R)-8-benzyl-2-[(1E,3E)-hexa-1,3-dienyl]-8,9-dihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione

2D Structure

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2D Structure of Azaspirene

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 98.03% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.36% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 94.14% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.83% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.04% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.35% 94.45%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.11% 94.62%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.59% 91.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.54% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.99% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 84.57% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.31% 99.23%

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 11089957
LOTUS LTS0085496
wikiData Q77380966