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(+)-applanatumol M

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 ecfc562b-cfb6-4108-bd02-749acfad9a47
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name (1S,4S,5S)-4-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-5-hydroxy-6-methylidene-2-oxabicyclo[2.2.2]octan-3-one
SMILES (Canonical) C=C1C2CCC(C1O)(C(=O)O2)CC(=O)C3=C(C=CC(=C3)O)O
SMILES (Isomeric) C=C1[C@@H]2CC[C@]([C@H]1O)(C(=O)O2)CC(=O)C3=C(C=CC(=C3)O)O
InChI InChI=1S/C16H16O6/c1-8-13-4-5-16(14(8)20,15(21)22-13)7-12(19)10-6-9(17)2-3-11(10)18/h2-3,6,13-14,17-18,20H,1,4-5,7H2/t13-,14-,16-/m0/s1
InChI Key NKSKUMZWMJJCOG-DZKIICNBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H16O6
Molecular Weight 304.29 g/mol
Exact Mass 304.09468823 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 0.80

Synonyms

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RefChem:67260
CHEBI:202306
(1S,4S,5S)-4-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-5-hydroxy-6-methylidene-2-oxabicyclo[2.2.2]octan-3-one

2D Structure

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2D Structure of (+)-applanatumol M

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 97.27% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.19% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.51% 97.09%
CHEMBL4208 P20618 Proteasome component C5 85.81% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.21% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.38% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.22% 90.71%
CHEMBL2581 P07339 Cathepsin D 82.70% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 82.35% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.34% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.23% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.14% 99.23%
CHEMBL4530 P00488 Coagulation factor XIII 81.48% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.44% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.32% 94.00%
CHEMBL2535 P11166 Glucose transporter 81.13% 98.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.97% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.78% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.03% 92.94%

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 132542823
LOTUS LTS0197052
wikiData Q77370546