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Gillusdin

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 265e720f-2acc-42b3-9719-83041a9a3b1c
Taxonomy Organoheterocyclic compounds > Benzofurans
IUPAC Name methyl 5,7-dichloro-4',6-dihydroxy-5'-methoxy-4-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H12Cl2O8/c1-5-8-13(10(19)12(22)9(5)18)27-17(14(8)23)6(16(24)26-3)4-7(20)11(21)15(17)25-2/h4,21-22H,1-3H3
InChI Key GKDPVOBYIGAJSD-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C17H12Cl2O8
Molecular Weight 415.20 g/mol
Exact Mass 413.9909227 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 2.30

Synonyms

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94663-91-9
99EXN72AHG
methyl 5,7-dichloro-4',6-dihydroxy-5'-methoxy-4-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate
Spiro(benzofuran-2(3H),1'-(2,5)cyclohexadiene)-2'-carboxylic acid, 5,7-dichloro-5',6-dihydroxy-6'-methoxy-4-methyl-3,4'-dioxo-, methyl ester
UNII-99EXN72AHG
DTXSID40915381
5,7-Dichloro-5',6'-dihydroxy-6'-methoxy-4-methyl-3,4-dioxospiro(benzofuran-2(3H)-1'-(2,5)-cyclohexadiene)-2-carboxylic acid methyl ester
Q27272203
Methyl 5,7-dichloro-5',6-dihydroxy-6'-methoxy-4-methyl-3,4'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate

2D Structure

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2D Structure of Gillusdin

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 98.99% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.09% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.85% 94.00%
CHEMBL2581 P07339 Cathepsin D 86.02% 98.95%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.86% 94.42%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.55% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 83.43% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.42% 86.92%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.81% 92.29%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.46% 85.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.83% 96.00%
CHEMBL4208 P20618 Proteasome component C5 80.49% 90.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.44% 90.93%
CHEMBL1859 O95180 Voltage-gated T-type calcium channel alpha-1H subunit 80.07% 98.57%

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 146838
LOTUS LTS0132678
wikiData Q27272203