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Michaolide I

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 22f85dcb-d99f-49e5-8ab2-f548be63ca0d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Cembranolides
IUPAC Name [(3aR,4R,6E,9S,10E,13R,14R,15S,15aS)-4,13-diacetyloxy-14,15-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,8,9,12,13,15,15a-octahydro-3aH-cyclotetradeca[b]furan-9-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H36O10/c1-13-8-10-19(33-16(4)27)14(2)9-11-21(35-18(6)29)26(7,32)24(30)23-22(15(3)25(31)36-23)20(12-13)34-17(5)28/h8-9,19-24,30,32H,3,10-12H2,1-2,4-7H3/b13-8+,14-9+/t19-,20+,21+,22+,23-,24-,26-/m0/s1
InChI Key HSXKORWNAMLPAT-DHJPSPATSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H36O10
Molecular Weight 508.60 g/mol
Exact Mass 508.23084734 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 1.30

Synonyms

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(3aR,4R,6E,9S,10E,13R,14R,15S,15aS)-14,15-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,9,12,13,14,15,15a-dodecahydrocyclotetradeca[b]furan-4,9,13-triyl triacetate
CHEBI:66382
Q27134936
[(3aR,4R,6E,9S,10E,13R,14R,15S,15aS)-4,13-diacetyloxy-14,15-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,8,9,12,13,15,15a-octahydro-3aH-cyclotetradeca[b]furan-9-yl] acetate

2D Structure

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2D Structure of Michaolide I

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.93% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.89% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.66% 86.33%
CHEMBL2581 P07339 Cathepsin D 91.07% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.54% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.35% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.99% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.50% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.37% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.56% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.14% 94.00%

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 16723677
LOTUS LTS0127126
wikiData Q27134936