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4-Pyridinol, 2-((2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11,13-pentamethyl-2,5,7,11-tetradecatetraenyl)-5,6-dimethoxy-3-methyl-

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 51dbe020-596e-46fb-acd0-c052946d9316
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 2-[(2E,5E,7E,11Z)-10-hydroxy-3,7,9,11,13-pentamethyltetradeca-2,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H41NO4/c1-17(2)15-20(5)24(29)21(6)16-19(4)12-10-11-18(3)13-14-23-22(7)25(30)26(31-8)27(28-23)32-9/h10,12-13,15-17,21,24,29H,11,14H2,1-9H3,(H,28,30)/b12-10+,18-13+,19-16+,20-15-
InChI Key XOYYQOPUZUFZBZ-FFLSIPDCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H41NO4
Molecular Weight 443.60 g/mol
Exact Mass 443.30355879 g/mol
Topological Polar Surface Area (TPSA) 67.80 Ų
XlogP 6.90

Synonyms

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Piericidin I
Piericidin A3
4-Pyridinol, 2-((2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11,13-pentamethyl-2,5,7,11-tetradecatetraenyl)-5,6-dimethoxy-3-methyl-
58947-78-7

2D Structure

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2D Structure of 4-Pyridinol, 2-((2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11,13-pentamethyl-2,5,7,11-tetradecatetraenyl)-5,6-dimethoxy-3-methyl-

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.85% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 96.00% 94.75%
CHEMBL2535 P11166 Glucose transporter 94.28% 98.75%
CHEMBL2581 P07339 Cathepsin D 93.97% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.95% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.04% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.94% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.63% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 89.42% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.21% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.85% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.09% 91.07%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.89% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.44% 96.00%

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 124201454
LOTUS LTS0233389
wikiData Q105338034