(E)-N-[(2R)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-hydroxyethyl]-3-methylsulfonylprop-2-enamide

Details

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Internal ID 9a9b11ab-0bed-494a-b8a6-b0d192b60572
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
IUPAC Name (E)-N-[(2R)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-hydroxyethyl]-3-methylsulfonylprop-2-enamide
SMILES (Canonical) CC(=CCCC(=CCOC1=CC=C(C=C1)C(CNC(=O)C=CS(=O)(=O)C)O)C)C
SMILES (Isomeric) CC(=CCC/C(=C/COC1=CC=C(C=C1)[C@H](CNC(=O)/C=C/S(=O)(=O)C)O)/C)C
InChI InChI=1S/C22H31NO5S/c1-17(2)6-5-7-18(3)12-14-28-20-10-8-19(9-11-20)21(24)16-23-22(25)13-15-29(4,26)27/h6,8-13,15,21,24H,5,7,14,16H2,1-4H3,(H,23,25)/b15-13+,18-12+/t21-/m0/s1
InChI Key OFFSCPDQBGVPID-UKFQFOMJSA-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 3.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E)-N-[(2R)-2-[4-[(2E)-3,7-dimethylocta-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 97.47% 92.51%
CHEMBL2581 P07339 Cathepsin D 96.39% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.37% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 96.01% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.32% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.71% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.12% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.61% 99.17%
CHEMBL3437 Q16853 Amine oxidase, copper containing 89.68% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.70% 95.56%
CHEMBL3902 P09211 Glutathione S-transferase Pi 86.21% 93.81%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.35% 94.33%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.80% 92.08%
CHEMBL221 P23219 Cyclooxygenase-1 80.34% 90.17%

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 163195468
LOTUS LTS0203348
wikiData Q105190977