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O-demethylated-zeaenol

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 844e67d1-1e15-4d25-bb84-e2a5b1277462
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (4S,6E,8S,9S,10S,12E)-8,9,10,16,18-pentahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H22O7/c1-10-4-2-6-13(20)17(23)14(21)7-3-5-11-8-12(19)9-15(22)16(11)18(24)25-10/h2-3,5-6,8-10,13-14,17,19-23H,4,7H2,1H3/b5-3+,6-2+/t10-,13-,14-,17+/m0/s1
InChI Key MOILXISIBFKWOB-AATBZSTPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C18H22O7
Molecular Weight 350.40 g/mol
Exact Mass 350.13655304 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 1.90

Synonyms

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(4S,6E,8S,9S,10S,12E)-8,9,10,16,18-pentahydroxy-4-methyl-3-oxabicyclo(12.4.0)octadeca-1(14),6,12,15,17-pentaen-2-one
RefChem:167177
CHEBI:216275

2D Structure

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2D Structure of O-demethylated-zeaenol

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 98.38% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.44% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.95% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 92.53% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.08% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.91% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 88.67% 94.73%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.43% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.32% 97.09%
CHEMBL4208 P20618 Proteasome component C5 84.20% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.03% 85.14%
CHEMBL2535 P11166 Glucose transporter 83.78% 98.75%
CHEMBL4530 P00488 Coagulation factor XIII 83.11% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.54% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.99% 100.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.98% 80.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.14% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.07% 86.33%

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 146684119
LOTUS LTS0103224
wikiData Q105168922