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Aspergilloxide

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 623268bb-c612-4647-9e2c-ea50c9d5e7ea
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
IUPAC Name (1S,2R,5S,7R,8S,9S,10S,12R,13S,16S)-1,5,9,13-tetramethyl-16-propan-2-yl-6-oxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-17-ene-8,10-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H40O3/c1-14(2)15-7-10-22(3)16(15)8-11-23(4)17-9-12-24(5)21(28-24)20(27)25(17,6)19(26)13-18(22)23/h8,14-15,17-21,26-27H,7,9-13H2,1-6H3/t15-,17+,18-,19-,20+,21+,22+,23+,24-,25-/m0/s1
InChI Key SVQDXKZHXRDFNG-VHTKSKENSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C25H40O3
Molecular Weight 388.60 g/mol
Exact Mass 388.29774513 g/mol
Topological Polar Surface Area (TPSA) 53.00 Ų
XlogP 4.70

Synonyms

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CHEMBL4531580
(1S,2R,5S,7R,8S,9S,10S,12R,13S,16S)-1,5,9,13-tetramethyl-16-propan-2-yl-6-oxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-17-ene-8,10-diol

2D Structure

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2D Structure of Aspergilloxide

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 96.07% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 93.97% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.57% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.39% 95.89%
CHEMBL2581 P07339 Cathepsin D 87.53% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.16% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.02% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.95% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 85.68% 95.93%
CHEMBL2996 Q05655 Protein kinase C delta 84.78% 97.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.93% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.23% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.84% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.62% 95.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.11% 98.33%

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 11143592
LOTUS LTS0083824
wikiData Q77279533