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Aspernolide G

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 5fb31e5a-116f-48f2-8452-a340ff11c4f8
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name methyl (2R)-2-[[3-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenyl]methyl]-4-ethoxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
SMILES (Canonical) CCOC1=C(C(OC1=O)(CC2=CC(=C(C=C2)O)CC(C(C)(C)O)O)C(=O)OC)C3=CC=C(C=C3)O
SMILES (Isomeric) CCOC1=C([C@](OC1=O)(CC2=CC(=C(C=C2)O)C[C@@H](C(C)(C)O)O)C(=O)OC)C3=CC=C(C=C3)O
InChI InChI=1S/C26H30O9/c1-5-34-22-21(16-7-9-18(27)10-8-16)26(24(31)33-4,35-23(22)30)14-15-6-11-19(28)17(12-15)13-20(29)25(2,3)32/h6-12,20,27-29,32H,5,13-14H2,1-4H3/t20-,26+/m0/s1
InChI Key QUSUCMRGJBZSBW-RXFWQSSRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H30O9
Molecular Weight 486.50 g/mol
Exact Mass 486.18898253 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 2.70

Synonyms

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methyl (2R)-4-ethoxy-2-((3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl)-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
methyl (2R)-4-ethoxy-2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
RefChem:114986
CHEBI:220980
methyl (2R)-2-[[3-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenyl]methyl]-4-ethoxy-3-(4-hydroxyphenyl)-5-oxouran-2-carboxylate

2D Structure

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2D Structure of Aspernolide G

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 99.36% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.20% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.84% 85.14%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.70% 95.17%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 95.76% 90.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.60% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 95.24% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.11% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.09% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.89% 94.45%
CHEMBL2535 P11166 Glucose transporter 93.86% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.39% 86.33%
CHEMBL4040 P28482 MAP kinase ERK2 88.73% 83.82%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.56% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.14% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.44% 99.15%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.95% 96.95%
CHEMBL1944 P08473 Neprilysin 85.47% 92.63%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 84.99% 93.65%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.94% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.84% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.64% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.57% 92.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.09% 92.88%

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 132556698
LOTUS LTS0078209
wikiData Q77505110