N-[2-[4-(3,7-dimethyl-8-oxoocta-2,6-dienoxy)phenyl]-2-hydroxyethyl]-3-methylsulfonylprop-2-enamide

Details

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Internal ID 736949e4-d019-4980-8183-02a9672f5e49
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
IUPAC Name N-[2-[4-(3,7-dimethyl-8-oxoocta-2,6-dienoxy)phenyl]-2-hydroxyethyl]-3-methylsulfonylprop-2-enamide
SMILES (Canonical) CC(=CCOC1=CC=C(C=C1)C(CNC(=O)C=CS(=O)(=O)C)O)CCC=C(C)C=O
SMILES (Isomeric) CC(=CCOC1=CC=C(C=C1)C(CNC(=O)C=CS(=O)(=O)C)O)CCC=C(C)C=O
InChI InChI=1S/C22H29NO6S/c1-17(5-4-6-18(2)16-24)11-13-29-20-9-7-19(8-10-20)21(25)15-23-22(26)12-14-30(3,27)28/h6-12,14,16,21,25H,4-5,13,15H2,1-3H3,(H,23,26)
InChI Key ZHYIPTBPSLKFJK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H29NO6S
Molecular Weight 435.50 g/mol
Exact Mass 435.17155882 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 1.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[2-[4-(3,7-dimethyl-8-oxoocta-2,6-dienoxy)phenyl]-2-hydroxyethyl]-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
CHEMBL2039 P27338 Monoamine oxidase B 98.78% 92.51%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.83% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.91% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.42% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 95.12% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.32% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.20% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.81% 91.11%
CHEMBL3492 P49721 Proteasome Macropain subunit 89.35% 90.24%
CHEMBL3437 Q16853 Amine oxidase, copper containing 89.20% 94.00%
CHEMBL3902 P09211 Glutathione S-transferase Pi 87.27% 93.81%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.25% 94.45%
CHEMBL4208 P20618 Proteasome component C5 82.69% 90.00%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 82.36% 89.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.46% 94.33%

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

Cross-Links

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PubChem 163037634
LOTUS LTS0078529
wikiData Q105376117