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Aflavarin

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 d0e5a7d0-a135-4e62-aaf0-691c740f2548
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Pyranoisoflavonoids
IUPAC Name 8-[5-(hydroxymethyl)-4,7-dimethoxy-2-oxochromen-3-yl]-4,7-dimethoxy-5-methylchromen-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H22O9/c1-11-6-14(29-3)20(23-18(11)15(30-4)9-17(26)33-23)21-22(31-5)19-12(10-25)7-13(28-2)8-16(19)32-24(21)27/h6-9,25H,10H2,1-5H3
InChI Key PQHCPIZEGQBDDY-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C24H22O9
Molecular Weight 454.40 g/mol
Exact Mass 454.12638228 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 2.30

Synonyms

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144429-67-4
84KX0BAN56
UNII-84KX0BAN56
(3,8'-Bi-2H-1-benzopyran)-2,2'-dione, 5-(hydroxymethyl)-4,4',7,7'-tetramethoxy-5'-methyl-, (-)-
CHEMBL477908
AKOS040761315
HY-116681
CS-0066269
Q27269537
8-[5-(hydroxymethyl)-4,7-dimethoxy-2-oxochromen-3-yl]-4,7-dimethoxy-5-methylchromen-2-one

2D Structure

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2D Structure of Aflavarin

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 98.27% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.42% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.23% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.65% 93.99%
CHEMBL2581 P07339 Cathepsin D 91.69% 98.95%
CHEMBL4208 P20618 Proteasome component C5 91.30% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.04% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.89% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 89.78% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.80% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.75% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.94% 94.45%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.85% 97.28%
CHEMBL2535 P11166 Glucose transporter 86.29% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.93% 86.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.92% 91.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.06% 96.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.85% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.33% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.73% 99.15%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.34% 96.95%

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 44584646
LOTUS LTS0059391
wikiData Q27269537