N-[2-[4-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxyphenyl]ethyl]-3-methylsulfonylprop-2-enamide

Details

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Internal ID fe425b15-8a6f-4833-8b21-5b5ce7b4e3f8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
IUPAC Name N-[2-[4-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxyphenyl]ethyl]-3-methylsulfonylprop-2-enamide
SMILES (Canonical) CC(=CCCC(=CCOC1=C(C=C(C=C1)CCNC(=O)C=CS(=O)(=O)C)O)C)C
SMILES (Isomeric) CC(=CCCC(=CCOC1=C(C=C(C=C1)CCNC(=O)C=CS(=O)(=O)C)O)C)C
InChI InChI=1S/C22H31NO5S/c1-17(2)6-5-7-18(3)11-14-28-21-9-8-19(16-20(21)24)10-13-23-22(25)12-15-29(4,26)27/h6,8-9,11-12,15-16,24H,5,7,10,13-14H2,1-4H3,(H,23,25)
InChI Key UIQGUYKNKBPJPR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H31NO5S
Molecular Weight 421.60 g/mol
Exact Mass 421.19229426 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 3.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[2-[4-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxyphenyl]ethyl]-3-methylsulfonylprop-2-enamide

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
CHEMBL2581 P07339 Cathepsin D 97.62% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 95.85% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.04% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.46% 99.17%
CHEMBL1937 Q92769 Histone deacetylase 2 93.44% 94.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.65% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.59% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.51% 96.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.07% 92.08%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.63% 97.21%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.33% 91.11%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.72% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.59% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.97% 94.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.93% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.18% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.32% 90.71%

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.
Glycosmis chlorosperma
Glycosmis puberula

Cross-Links

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PubChem 163018099
LOTUS LTS0156907
wikiData Q105273533