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Isoaurmillone

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 22bb15a9-86d8-45c5-8449-aef5fa7145f0
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones
IUPAC Name 5,7-dihydroxy-6-methoxy-3-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one
SMILES (Canonical) CC(=CCOC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O)C
SMILES (Isomeric) CC(=CCOC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O)C
InChI InChI=1S/C21H20O6/c1-12(2)8-9-26-14-6-4-13(5-7-14)15-11-27-17-10-16(22)21(25-3)20(24)18(17)19(15)23/h4-8,10-11,22,24H,9H2,1-3H3
InChI Key LWYWLXANIDATEW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H20O6
Molecular Weight 368.40 g/mol
Exact Mass 368.12598835 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 4.50

Synonyms

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5,7-Dihydroxy-6-methoxy-4'-prenyloxyisoflavone
CHEBI:196980
LMPK12050382
5,7-dihydroxy-6-methoxy-3-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one

2D Structure

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2D Structure of Isoaurmillone

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 99.32% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.00% 94.00%
CHEMBL2581 P07339 Cathepsin D 95.53% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.99% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.80% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.88% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.78% 89.00%
CHEMBL4208 P20618 Proteasome component C5 89.78% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.54% 94.45%
CHEMBL1929 P47989 Xanthine dehydrogenase 88.31% 96.12%
CHEMBL1937 Q92769 Histone deacetylase 2 87.88% 94.75%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.83% 86.92%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.04% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.99% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 83.68% 94.73%
CHEMBL1907 P15144 Aminopeptidase N 81.43% 93.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.34% 85.14%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.49% 97.53%

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.
Millettia extensa

Cross-Links

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PubChem 44257351
LOTUS LTS0115441
wikiData Q105158677