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Isomandapamate

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 7ce63e7d-de5c-4572-ad1c-2bf8c0f659cb
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name dimethyl (1S,2S,3S,5R,6R,9S,10R,12R)-3,5-dihydroxy-12-methoxy-3-methyl-10-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,9.02,6]pentadeca-7,13-diene-7,13-dicarboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H30O8/c1-11(2)13-8-23(30-6)15(20(26)29-5)9-22(31-23)14(13)7-12(19(25)28-4)17-16(24)10-21(3,27)18(17)22/h7,9,13-14,16-18,24,27H,1,8,10H2,2-6H3/t13-,14-,16+,17+,18-,21-,22+,23+/m0/s1
InChI Key PTMUIPNQECHBJB-FCJAQJRRSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C23H30O8
Molecular Weight 434.50 g/mol
Exact Mass 434.19406791 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 0.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Isomandapamate

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.07% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.90% 91.11%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 95.75% 85.30%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.71% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 87.49% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.23% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.80% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.43% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.79% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.18% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.82% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.79% 95.89%

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 15478704
LOTUS LTS0119795
wikiData Q105214749