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Isoemericellin

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 db56697d-3487-46ee-90a7-fb7671ac326d
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 2-prenylated xanthones
IUPAC Name 8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enoxy)-7-(3-methylbut-2-enyl)xanthen-9-one
SMILES (Canonical) CC1=CC2=C(C(=C1OCC=C(C)C)CO)C(=O)C3=C(O2)C=CC(=C3O)CC=C(C)C
SMILES (Isomeric) CC1=CC2=C(C(=C1OCC=C(C)C)CO)C(=O)C3=C(O2)C=CC(=C3O)CC=C(C)C
InChI InChI=1S/C25H28O5/c1-14(2)6-7-17-8-9-19-22(23(17)27)24(28)21-18(13-26)25(29-11-10-15(3)4)16(5)12-20(21)30-19/h6,8-10,12,26-27H,7,11,13H2,1-5H3
InChI Key MDBQNLFOBADTEY-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H28O5
Molecular Weight 408.50 g/mol
Exact Mass 408.19367399 g/mol
Topological Polar Surface Area (TPSA) 76.00 Ų
XlogP 6.00

Synonyms

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8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enoxy)-7-(3-methylbut-2-enyl)xanthen-9-one
8-hydroxy-1-(hydroxymethyl)-3-methyl-7-(3-methylbut-2-en-1-yl)-2-[(3-methylbut-2-en-1-yl)oxy]-9H-xanthen-9-one
8-Hydroxy-1-hydroxymethyl-3-methyl-7-(3-methyl-but-2-enyl)-2-(3-methyl-but-2-enyloxy)-xanthen-9-one
9H-xanthen-9-one, 8-hydroxy-1-(hydroxymethyl)-3-methyl-7-(3-methyl-2-butenyl)-2-[(3-methyl-2-butenyl)oxy]-
8-hydroxy-1-(hydroxymethyl)-3-methyl-7-(3-methylbut-2-en-1-yl)-2-((3-methylbut-2-en-1-yl)oxy)-9H-xanthen-9-one
9H-xanthen-9-one, 8-hydroxy-1-(hydroxymethyl)-3-methyl-7-(3-methyl-2-butenyl)-2-((3-methyl-2-butenyl)oxy)-
RefChem:149315
594860-24-9
InChI=1/C25H28O5/c1-14(2)6-7-17-8-9-19-22(23(17)27)24(28)21-18(13-26)25(29-11-10-15(3)4)16(5)12-20(21)30-19/h6,8-10,12,26-27H,7,11,13H2,1-5H
CHEBI:227314
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Isoemericellin

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 98.06% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 97.34% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.12% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.58% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.71% 89.34%
CHEMBL1951 P21397 Monoamine oxidase A 92.54% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.13% 94.00%
CHEMBL2581 P07339 Cathepsin D 90.62% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.46% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.81% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.01% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.85% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.79% 99.15%
CHEMBL4208 P20618 Proteasome component C5 82.41% 90.00%

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 637262
LOTUS LTS0128138
wikiData Q15426265